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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:24:24 UTC

Update Date

2021-09-24 20:24:24 UTC

HMDB ID

HMDB0304870

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clascoterone

Description

Clascoterone belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review very few articles have been published on Clascoterone.

Structure

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


  Mrv1652310211600382D          

 29 32  0  0  1  0            999 V2000
    6.0341    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    1.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 10 25  1  1  0  0  0
  6 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0304870
     RDKit          3D
Clascoterone
 63 66  0  0  0  0  0  0  0  0999 V2000
    4.5456   -3.3436   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -1.9184   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -1.1737   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -1.7916    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    0.1299   -0.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    1.0240    0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9309    2.3776   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    2.3774   -1.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    3.6035    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    4.7181   -0.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    1.0767    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.9710    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.1935    1.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9086    0.1579    1.0691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3121   -0.6511    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -1.5798    2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -1.2057    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -1.5423    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -1.1395   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6947   -0.7680    0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -1.1897   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   -0.9193   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.4370   -0.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3165    0.9899    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -0.6008   -0.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6652   -0.3218   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -0.1417   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    0.8104   -0.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4323    2.1274   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -3.5564   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -4.0678   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -3.6448   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -1.4587   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -1.7993   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    3.7954    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    3.6963    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    4.3906   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    2.0716    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.3651    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    1.9608    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    0.4230    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -0.8642    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    1.1647    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -1.2997    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.0158    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -1.6530    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -2.6428    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650   -2.1006    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5381   -0.4222   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229   -2.1565   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -1.8431   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -0.1574   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052    1.0488   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    1.7253   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    1.2674    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -1.6945    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -1.2823   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    0.4105   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.2603   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.1302   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    1.9414   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    2.7473   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    2.6558    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28  6  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  1
 14 43  1  1
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
M  END


  Mrv1652310211600382D          

 29 32  0  0  1  0            999 V2000
    6.0341    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    1.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 10 25  1  1  0  0  0
  6 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304870

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1

> <INCHI_KEY>
GPNHMOZDMYNCPO-PDUMRIMRSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.85437965341271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl propanoate

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.725592489000002

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.070593941626456

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.780757355176288

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3305883980663085

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
109.58589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304870
     RDKit          3D
Clascoterone
 63 66  0  0  0  0  0  0  0  0999 V2000
    4.5456   -3.3436   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -1.9184   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -1.1737   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -1.7916    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    0.1299   -0.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    1.0240    0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9309    2.3776   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    2.3774   -1.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    3.6035    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    4.7181   -0.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    1.0767    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.9710    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.1935    1.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9086    0.1579    1.0691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3121   -0.6511    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -1.5798    2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -1.2057    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -1.5423    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -1.1395   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6947   -0.7680    0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -1.1897   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   -0.9193   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.4370   -0.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3165    0.9899    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -0.6008   -0.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6652   -0.3218   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -0.1417   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    0.8104   -0.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4323    2.1274   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -3.5564   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -4.0678   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -3.6448   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -1.4587   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -1.7993   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    3.7954    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    3.6963    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    4.3906   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    2.0716    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.3651    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    1.9608    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    0.4230    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -0.8642    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    1.1647    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -1.2997    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.0158    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -1.6530    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -2.6428    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650   -2.1006    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5381   -0.4222   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229   -2.1565   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -1.8431   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -0.1574   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052    1.0488   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    1.7253   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    1.2674    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -1.6945    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -1.2823   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    0.4105   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.2603   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.1302   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    1.9414   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    2.7473   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    2.6558    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28  6  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  1
 14 43  1  1
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      11.264   6.605   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.989   5.740   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.100   4.204   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.486   3.533   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.826   3.340   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.453   2.075   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.727   2.940   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.445   0.898   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.961   1.169   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10   26                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    6   11   25                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   13   17   24                                             
CONECT   24   23                                                            
CONECT   25   10                                                            
CONECT   26    6   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0304870
HETATM    1  C1  UNL     1       4.546  -3.344  -1.139  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.427  -1.918  -1.580  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.619  -1.174  -0.562  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.197  -1.792   0.423  1.00  0.00           O  
HETATM    5  O2  UNL     1       3.321   0.130  -0.648  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.590   1.024   0.104  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.931   2.378  -0.526  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.280   2.377  -1.689  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.843   3.603   0.261  1.00  0.00           C  
HETATM   10  O4  UNL     1       3.048   4.718  -0.600  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.674   1.077   1.546  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.250   0.971   2.127  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.605   0.194   1.053  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.909   0.158   1.069  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.312  -0.651   2.277  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.459  -1.580   2.054  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.377  -1.206   0.977  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.658  -1.542   1.054  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.517  -1.140  -0.051  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.695  -0.768   0.198  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.955  -1.190  -1.413  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.475  -0.919  -1.489  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.857  -0.437  -0.213  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.316   0.990   0.007  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.372  -0.601  -0.155  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.665  -0.322  -1.419  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.812  -0.142  -1.306  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.127   0.810  -0.196  1.00  0.00           C  
HETATM   29  C24 UNL     1       0.432   2.127  -0.493  1.00  0.00           C  
HETATM   30  H1  UNL     1       5.519  -3.556  -0.615  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.515  -4.068  -1.983  1.00  0.00           H  
HETATM   32  H3  UNL     1       3.753  -3.645  -0.411  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.446  -1.459  -1.543  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.004  -1.799  -2.578  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.931   3.795   0.816  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.734   3.696   0.972  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.697   4.391  -1.288  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.035   2.072   1.883  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.351   0.365   2.054  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.817   1.961   2.312  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.283   0.423   3.080  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.901  -0.864   1.105  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.301   1.165   1.165  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.450  -1.300   2.597  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.479   0.016   3.174  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.029  -1.653   3.025  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.132  -2.643   1.857  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.065  -2.101   1.915  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.538  -0.422  -2.001  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.223  -2.157  -1.927  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.001  -1.843  -1.882  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.329  -0.157  -2.295  1.00  0.00           H  
HETATM   53  H24 UNL     1      -4.405   1.049  -0.295  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.813   1.725  -0.628  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.332   1.267   1.088  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.199  -1.695   0.097  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.763  -1.282  -2.042  1.00  0.00           H  
HETATM   58  H29 UNL     1      -1.177   0.411  -2.102  1.00  0.00           H  
HETATM   59  H30 UNL     1       1.223   0.260  -2.257  1.00  0.00           H  
HETATM   60  H31 UNL     1       1.241  -1.130  -1.107  1.00  0.00           H  
HETATM   61  H32 UNL     1      -0.486   1.941  -1.118  1.00  0.00           H  
HETATM   62  H33 UNL     1       1.079   2.747  -1.109  1.00  0.00           H  
HETATM   63  H34 UNL     1       0.057   2.656   0.371  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   11   28
CONECT    7    8    8    9
CONECT    9   10   35   36
CONECT   10   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   28   42
CONECT   14   15   25   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   18   23
CONECT   18   19   48
CONECT   19   20   20   21
CONECT   21   22   49   50
CONECT   22   23   51   52
CONECT   23   24   25
CONECT   24   53   54   55
CONECT   25   26   56
CONECT   26   27   57   58
CONECT   27   28   59   60
CONECT   28   29
CONECT   29   61   62   63
END

HMDB0304870
     RDKit          3D
Clascoterone
 63 66  0  0  0  0  0  0  0  0999 V2000
    4.5456   -3.3436   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -1.9184   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -1.1737   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -1.7916    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    0.1299   -0.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    1.0240    0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9309    2.3776   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    2.3774   -1.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    3.6035    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    4.7181   -0.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    1.0767    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.9710    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.1935    1.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9086    0.1579    1.0691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3121   -0.6511    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -1.5798    2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -1.2057    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -1.5423    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -1.1395   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6947   -0.7680    0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -1.1897   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   -0.9193   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.4370   -0.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3165    0.9899    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -0.6008   -0.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6652   -0.3218   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -0.1417   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    0.8104   -0.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4323    2.1274   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -3.5564   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -4.0678   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -3.6448   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -1.4587   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -1.7993   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    3.7954    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    3.6963    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    4.3906   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    2.0716    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.3651    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    1.9608    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    0.4230    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -0.8642    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    1.1647    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -1.2997    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.0158    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -1.6530    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -2.6428    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650   -2.1006    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5381   -0.4222   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229   -2.1565   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -1.8431   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -0.1574   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052    1.0488   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    1.7253   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    1.2674    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -1.6945    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -1.2823   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    0.4105   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.2603   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.1302   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    1.9414   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    2.7473   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    2.6558    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28  6  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  1
 14 43  1  1
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17 a-Propionate	Generator
17 a-Propionic acid	Generator
17 alpha-Propionic acid	Generator
17 α-propionate	Generator
17 α-propionic acid	Generator
Cortexolone 17alpha-propionate	MeSH
(1S,2R,10R,11S,14R,15S)-14-(2-Hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl propanoic acid	Generator

Chemical Formula

C₂₄H₃₄O₅

Average Molecular Weight

402.531

Monoisotopic Molecular Weight

402.240624195

IUPAC Name

(1S,2R,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl propanoate

Traditional Name

(1S,2R,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CO

InChI Identifier

InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1

InChI Key

GPNHMOZDMYNCPO-PDUMRIMRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
Steroid ester
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Alpha-acyloxy ketone
Alpha-hydroxy ketone
Cyclic ketone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	4.1	ALOGPS
logP	3.73	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.78	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.59 m³·mol⁻¹	ChemAxon
Polarizability	44.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	198.449	32859911
AllCCS	[M+H-H2O]+	196.209	32859911
AllCCS	[M+Na]+	201.096	32859911
AllCCS	[M+NH4]+	200.508	32859911
AllCCS	[M-H]-	199.387	32859911
AllCCS	[M+Na-2H]-	200.349	32859911
AllCCS	[M+HCOO]-	201.559	32859911
DeepCCS	[M-2H]-	221.197	30932474
DeepCCS	[M+Na]+	196.621	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clascoterone,2TMS,isomer #1	CCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3421.9	Semi standard non polar	33892256
Clascoterone,2TMS,isomer #1	CCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3147.1	Standard non polar	33892256
Clascoterone,2TMS,isomer #1	CCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3792.8	Standard polar	33892256
Clascoterone,2TMS,isomer #2	CCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3353.0	Semi standard non polar	33892256
Clascoterone,2TMS,isomer #2	CCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3253.5	Standard non polar	33892256
Clascoterone,2TMS,isomer #2	CCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3828.8	Standard polar	33892256
Clascoterone,2TMS,isomer #3	CCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3315.0	Semi standard non polar	33892256
Clascoterone,2TMS,isomer #3	CCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3187.0	Standard non polar	33892256
Clascoterone,2TMS,isomer #3	CCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3837.2	Standard polar	33892256
Clascoterone,3TMS,isomer #1	CCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3322.4	Semi standard non polar	33892256
Clascoterone,3TMS,isomer #1	CCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3258.1	Standard non polar	33892256
Clascoterone,3TMS,isomer #1	CCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3773.1	Standard polar	33892256
Clascoterone,2TBDMS,isomer #1	CCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3914.8	Semi standard non polar	33892256
Clascoterone,2TBDMS,isomer #1	CCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3590.4	Standard non polar	33892256
Clascoterone,2TBDMS,isomer #1	CCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	4000.7	Standard polar	33892256
Clascoterone,2TBDMS,isomer #2	CCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3862.2	Semi standard non polar	33892256
Clascoterone,2TBDMS,isomer #2	CCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3686.0	Standard non polar	33892256
Clascoterone,2TBDMS,isomer #2	CCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	4022.3	Standard polar	33892256
Clascoterone,2TBDMS,isomer #3	CCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3796.4	Semi standard non polar	33892256
Clascoterone,2TBDMS,isomer #3	CCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3573.5	Standard non polar	33892256
Clascoterone,2TBDMS,isomer #3	CCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	4033.8	Standard polar	33892256
Clascoterone,3TBDMS,isomer #1	CCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	4052.8	Semi standard non polar	33892256
Clascoterone,3TBDMS,isomer #1	CCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3799.2	Standard non polar	33892256
Clascoterone,3TBDMS,isomer #1	CCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	4001.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clascoterone 10V, Positive-QTOF	splash10-0zg0-4019400000-5a9c12eee29e2c329335	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clascoterone 20V, Positive-QTOF	splash10-0a4i-6069000000-c721181bbc79c78a3507	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clascoterone 40V, Positive-QTOF	splash10-0a4i-1190000000-8ef466fa78a1f7e71964	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clascoterone 10V, Negative-QTOF	splash10-0uk9-4009700000-fd5a015cd4198ec58fdf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clascoterone 20V, Negative-QTOF	splash10-0kp1-4039100000-4ebec673e4a5e2b4ed1d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clascoterone 40V, Negative-QTOF	splash10-0a4r-9043000000-c141b3d98a89273a83c9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clascoterone 10V, Negative-QTOF	splash10-0udi-0036900000-8c5e9dbb6ba1db409767	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clascoterone 20V, Negative-QTOF	splash10-096r-7029000000-7646becf6ad2403fde70	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clascoterone 40V, Negative-QTOF	splash10-00di-9000000000-d61e89a8f67da0ddba51	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clascoterone 10V, Positive-QTOF	splash10-0udi-0017900000-90da962a5726acaf13e9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clascoterone 20V, Positive-QTOF	splash10-000b-0295100000-0bae84c5bd3dc4a903f5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clascoterone 40V, Positive-QTOF	splash10-054o-5910000000-2b08c8f633b3318985ae	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12499

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9924713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11750009

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

Not Available

Showing metabocard for Clascoterone (HMDB0304870)

MOL for HMDB0304870 (Clascoterone)

3D MOL for HMDB0304870 (Clascoterone)

3D SDF for HMDB0304870 (Clascoterone)

3D-SDF for HMDB0304870 (Clascoterone)

PDB for HMDB0304870 (Clascoterone)

3D PDB for HMDB0304870 (Clascoterone)

SMILES for HMDB0304870 (Clascoterone)

INCHI for HMDB0304870 (Clascoterone)

Structure for HMDB0304870 (Clascoterone)

3D Structure for HMDB0304870 (Clascoterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra