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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:40:01 UTC

Update Date

2021-09-26 23:18:05 UTC

HMDB ID

HMDB0260132

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one

Description

14-acetyl-4-(2,2-dimethylmorpholin-4-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review very few articles have been published on 14-acetyl-4-(2,2-dimethylmorpholin-4-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3s,5s,8s,9s,10s,13s,14s,17s)-17-acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11h-cyclopenta[a]phenanthren-11-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122101402D          

 32 36  0  0  0  0            999 V2000
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
 17 31  1  0  0  0  0
  8 32  1  0  0  0  0
M  END

HMDB0260132
     RDKit          3D
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydro...
 75 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122101402D          

 32 36  0  0  0  0            999 V2000
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  0  0  0  0
  8 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260132

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1CCC2C3CCC4CC(O)C(CC4(C)C3C(=O)CC12C)N1CCOC(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H43NO4/c1-16(29)19-8-9-20-18-7-6-17-12-22(30)21(28-10-11-32-25(2,3)15-28)13-26(17,4)24(18)23(31)14-27(19,20)5/h17-22,24,30H,6-15H2,1-5H3

> <INCHI_KEY>
HQEJMKVZYCQIIH-UHFFFAOYSA-N

> <FORMULA>
C27H43NO4

> <MOLECULAR_WEIGHT>
445.644

> <EXACT_MASS>
445.319208869

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.24093296757269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-acetyl-4-(2,2-dimethylmorpholin-4-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.176181559333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.341877074691627

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.585292696999666

> <JCHEM_PKA_STRONGEST_BASIC>
7.027755209758899

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
124.79379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-4-(2,2-dimethylmorpholin-4-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260132
     RDKit          3D
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydro...
 75 79  0  0  0  0  0  0  0  0999 V2000
    4.3959    3.5534    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    2.1658    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.9713    2.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    1.1301    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -0.1336    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791   -1.2879    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -0.5661    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -1.3561    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -1.9536   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -2.8210   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.9476   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -2.8118   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -2.1637   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -3.0901    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -0.8657   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    0.0086   -0.6626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127   -0.4802   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -0.1789    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    1.0775    1.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632    1.9494    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8030    2.4535   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    3.1762    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    1.3865   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -0.1800   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -1.1070    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.0019    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -0.3863    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    0.7169   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    1.0490   -1.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    1.5391   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.6274   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    0.2807   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    4.2839    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    3.7914    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    3.7531   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    1.4961   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205    0.0297    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109   -0.2746    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -1.8183   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -1.9711    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -0.1574    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -2.1582    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -1.2299   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905   -2.6550   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -3.3380   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -3.6140   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160   -1.2752   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -3.3559   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -3.6485   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -2.0907   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -2.7194    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.9863    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -0.0099   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0844   -1.5667   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1269   -0.9070    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6423   -0.3630    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    1.9459   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307    2.3529   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175    3.5413   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    3.9749    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    2.8108    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027    3.4548    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    1.9311   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    1.7048    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    0.4965   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684    0.4366    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -1.5854    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -2.0364    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -3.0160    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -0.0184    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    2.3887   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.8644    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.8484   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    0.7044   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -0.7684   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31  4  1  0
 31  7  1  0
 27  8  1  0
 25 11  1  0
 23 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.302  -2.907   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.896  -2.398   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.652  -1.585   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.129  -3.033   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.121  -4.210   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.637  -3.939   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.168  -1.314   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.626  -2.963   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.372  -1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    4    9   32                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18   31                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20                                                            
CONECT   23   19   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   17                                                            
CONECT   32    8                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0260132
HETATM    1  C1  UNL     1       4.396   3.553   1.068  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.830   2.166   1.398  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.992   1.971   2.612  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.042   1.130   0.391  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.664  -0.134   1.023  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.779  -1.288   0.604  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.472  -0.566   0.507  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.299  -1.356   0.140  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.264  -1.954  -1.218  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.994  -2.821  -1.291  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.233  -1.948  -1.221  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.445  -2.812  -1.135  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.712  -2.164  -0.777  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.451  -3.090   0.006  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.673  -0.866  -0.071  1.00  0.00           C  
HETATM   16  N1  UNL     1      -3.679   0.009  -0.663  1.00  0.00           N  
HETATM   17  C14 UNL     1      -5.013  -0.480  -0.517  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.542  -0.179   0.856  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.251   1.078   1.303  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.763   1.949   0.371  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.803   2.453  -0.594  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.244   3.176   1.132  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.548   1.386  -0.381  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.346  -0.180  -0.013  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.166  -1.107   0.022  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.351  -2.002   1.257  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.104  -0.386   0.215  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.415   0.717  -0.685  1.00  0.00           C  
HETATM   29  O4  UNL     1       0.820   1.049  -1.681  1.00  0.00           O  
HETATM   30  C25 UNL     1       2.635   1.539  -0.317  1.00  0.00           C  
HETATM   31  C26 UNL     1       3.816   0.627  -0.326  1.00  0.00           C  
HETATM   32  C27 UNL     1       4.264   0.281  -1.726  1.00  0.00           C  
HETATM   33  H1  UNL     1       5.190   4.284   1.445  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.441   3.791   1.570  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.372   3.753  -0.017  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.814   1.496  -0.333  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.621   0.030   2.120  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.711  -0.275   0.715  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.113  -1.818  -0.280  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.730  -1.971   1.497  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.282  -0.157   1.548  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.153  -2.158   0.878  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.145  -1.230  -2.049  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.091  -2.655  -1.435  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.046  -3.338  -2.291  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.036  -3.614  -0.546  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.216  -1.275  -2.100  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.518  -3.356  -2.126  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.194  -3.649  -0.415  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.333  -2.091  -1.723  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.570  -2.719   0.917  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.013  -0.986   1.002  1.00  0.00           H  
HETATM   53  H21 UNL     1      -5.667  -0.010  -1.284  1.00  0.00           H  
HETATM   54  H22 UNL     1      -5.084  -1.567  -0.676  1.00  0.00           H  
HETATM   55  H23 UNL     1      -5.127  -0.907   1.597  1.00  0.00           H  
HETATM   56  H24 UNL     1      -6.642  -0.363   0.837  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.787   1.946  -0.460  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.431   2.353  -1.649  1.00  0.00           H  
HETATM   59  H27 UNL     1      -6.018   3.541  -0.473  1.00  0.00           H  
HETATM   60  H28 UNL     1      -3.998   3.975   0.416  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.330   2.811   1.666  1.00  0.00           H  
HETATM   62  H30 UNL     1      -5.003   3.455   1.879  1.00  0.00           H  
HETATM   63  H31 UNL     1      -3.574   1.931  -1.373  1.00  0.00           H  
HETATM   64  H32 UNL     1      -2.625   1.705   0.102  1.00  0.00           H  
HETATM   65  H33 UNL     1      -1.300   0.497  -0.900  1.00  0.00           H  
HETATM   66  H34 UNL     1      -1.268   0.437   0.932  1.00  0.00           H  
HETATM   67  H35 UNL     1       0.246  -1.585   2.121  1.00  0.00           H  
HETATM   68  H36 UNL     1      -1.380  -2.036   1.603  1.00  0.00           H  
HETATM   69  H37 UNL     1       0.009  -3.016   1.105  1.00  0.00           H  
HETATM   70  H38 UNL     1       1.130  -0.018   1.280  1.00  0.00           H  
HETATM   71  H39 UNL     1       2.742   2.389  -0.991  1.00  0.00           H  
HETATM   72  H40 UNL     1       2.445   1.864   0.715  1.00  0.00           H  
HETATM   73  H41 UNL     1       5.199   0.848  -1.991  1.00  0.00           H  
HETATM   74  H42 UNL     1       3.500   0.704  -2.441  1.00  0.00           H  
HETATM   75  H43 UNL     1       4.491  -0.768  -1.899  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    4
CONECT    4    5   31   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   31   41
CONECT    8    9   27   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   25   47
CONECT   12   13   48   49
CONECT   13   14   15   50
CONECT   14   51
CONECT   15   16   24   52
CONECT   16   17   23
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20
CONECT   20   21   22   23
CONECT   21   57   58   59
CONECT   22   60   61   62
CONECT   23   63   64
CONECT   24   25   65   66
CONECT   25   26   27
CONECT   26   67   68   69
CONECT   27   28   70
CONECT   28   29   29   30
CONECT   30   31   71   72
CONECT   31   32
CONECT   32   73   74   75
END

HMDB0260132
     RDKit          3D
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydro...
 75 79  0  0  0  0  0  0  0  0999 V2000
    4.3959    3.5534    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    2.1658    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.9713    2.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    1.1301    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -0.1336    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791   -1.2879    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -0.5661    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -1.3561    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -1.9536   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -2.8210   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.9476   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -2.8118   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -2.1637   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -3.0901    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -0.8657   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    0.0086   -0.6626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127   -0.4802   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -0.1789    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    1.0775    1.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632    1.9494    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8030    2.4535   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    3.1762    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    1.3865   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -0.1800   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -1.1070    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.0019    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -0.3863    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    0.7169   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    1.0490   -1.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    1.5391   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.6274   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    0.2807   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    4.2839    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    3.7914    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    3.7531   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    1.4961   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205    0.0297    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109   -0.2746    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -1.8183   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -1.9711    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -0.1574    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -2.1582    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -1.2299   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905   -2.6550   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -3.3380   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -3.6140   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160   -1.2752   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -3.3559   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -3.6485   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -2.0907   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -2.7194    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.9863    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -0.0099   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0844   -1.5667   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1269   -0.9070    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6423   -0.3630    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    1.9459   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307    2.3529   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175    3.5413   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    3.9749    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    2.8108    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027    3.4548    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    1.9311   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    1.7048    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    0.4965   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684    0.4366    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -1.5854    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -2.0364    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -3.0160    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -0.0184    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    2.3887   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.8644    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.8484   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    0.7044   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -0.7684   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31  4  1  0
 31  7  1  0
 27  8  1  0
 25 11  1  0
 23 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₃NO₄

Average Molecular Weight

445.644

Monoisotopic Molecular Weight

445.319208869

IUPAC Name

14-acetyl-4-(2,2-dimethylmorpholin-4-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

Traditional Name

14-acetyl-4-(2,2-dimethylmorpholin-4-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

CAS Registry Number

Not Available

SMILES

CC(=O)C1CCC2C3CCC4CC(O)C(CC4(C)C3C(=O)CC12C)N1CCOC(C)(C)C1

InChI Identifier

InChI=1S/C27H43NO4/c1-16(29)19-8-9-20-18-7-6-17-12-22(30)21(28-10-11-32-25(2,3)15-28)13-26(17,4)24(18)23(31)14-27(19,20)5/h17-22,24,30H,6-15H2,1-5H3

InChI Key

HQEJMKVZYCQIIH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
3-hydroxysteroid
Oxazinane
Morpholine
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.17	ALOGPS
logP	3.18	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.59	ChemAxon
pKa (Strongest Basic)	7.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	124.79 m³·mol⁻¹	ChemAxon
Polarizability	52.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	208.478	32859911
AllCCS	[M+H-H2O]+	206.609	32859911
AllCCS	[M+Na]+	210.677	32859911
AllCCS	[M+NH4]+	210.189	32859911
AllCCS	[M-H]-	205.752	32859911
AllCCS	[M+Na-2H]-	207.399	32859911
AllCCS	[M+HCOO]-	209.36	32859911
DeepCCS	[M-2H]-	240.034	30932474
DeepCCS	[M+Na]+	215.3	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one	CC(=O)C1CCC2C3CCC4CC(O)C(CC4(C)C3C(=O)CC12C)N1CCOC(C)(C)C1	2542.6	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one	CC(=O)C1CCC2C3CCC4CC(O)C(CC4(C)C3C(=O)CC12C)N1CCOC(C)(C)C1	3189.3	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one	CC(=O)C1CCC2C3CCC4CC(O)C(CC4(C)C3C(=O)CC12C)N1CCOC(C)(C)C1	3636.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(=O)CC12C	3559.0	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(=O)CC12C	3453.0	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(=O)CC12C	3898.1	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #2	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	3517.6	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #2	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	3469.1	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #2	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	3904.4	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #3	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	3474.0	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #3	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	3364.0	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #3	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	3927.9	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #4	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(=O)CC12C	3489.3	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #4	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(=O)CC12C	3426.9	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #4	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(=O)CC12C	3966.0	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #5	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	3514.3	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #5	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	3427.4	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #5	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	4016.1	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #6	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	3473.7	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #6	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	3368.7	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #6	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	4050.5	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #7	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	3441.7	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #7	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	3424.1	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #7	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	4087.3	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #8	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	3423.7	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #8	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	3357.1	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TMS,isomer #8	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	4122.1	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	3444.9	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	3445.6	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	3879.8	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	3386.6	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	3374.8	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	3909.9	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	3383.0	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	3444.3	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C)CC12C	3937.4	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	3381.1	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	3370.0	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C)=CC12C	3969.6	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(=O)CC12C	4023.5	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(=O)CC12C	3951.2	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(=O)CC12C	4109.0	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #2	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3994.6	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #2	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3988.3	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #2	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	4105.8	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #3	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3921.5	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #3	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3763.2	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #3	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	4112.3	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(=O)CC12C	3982.0	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(=O)CC12C	3923.4	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(=O)CC12C	4150.0	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3985.4	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3920.0	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	4212.6	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3928.1	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3746.6	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	4236.7	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3929.1	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3934.8	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	4258.2	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3899.6	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3741.5	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	4284.5	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	4107.6	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	4124.6	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	4113.6	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	4028.0	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3902.8	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	4119.2	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	4074.7	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	4153.4	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	4139.9	Standard polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	4061.9	Semi standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3909.4	Standard non polar	33892256
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(N5CCOC(C)(C)C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	4150.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fl0-1255900000-2d8af5809e5468b8da8d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14104703

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one (HMDB0260132)

MOL for HMDB0260132 ((2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one)

3D MOL for HMDB0260132 ((2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one)

3D SDF for HMDB0260132 ((2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one)

3D-SDF for HMDB0260132 ((2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one)

PDB for HMDB0260132 ((2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one)

3D PDB for HMDB0260132 ((2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one)

SMILES for HMDB0260132 ((2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one)

INCHI for HMDB0260132 ((2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one)

Structure for HMDB0260132 ((2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one)

3D Structure for HMDB0260132 ((2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra