Mrv1533004171508512D          

 34 35  0  0  0  0            999 V2000
    7.1447    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   10.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   10.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    3.4340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6598    7.8460    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 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
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
  6 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251876

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC(C)=CCC(OC(=O)CC(O)C(C)(C)C(=O)C(C)C1O)C(C)=CC1=CSC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3

> <INCHI_KEY>
XOZIUKBZLSUILX-UHFFFAOYSA-N

> <FORMULA>
C27H41NO5S

> <MOLECULAR_WEIGHT>
491.69

> <EXACT_MASS>
491.270544598

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.45306768260271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
5.096309272666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.727566724216942

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086923380412834

> <JCHEM_PKA_STRONGEST_BASIC>
2.7263000319221318

> <JCHEM_POLAR_SURFACE_AREA>
96.72

> <JCHEM_REFRACTIVITY>
136.0431

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0251876

> <GENERIC_NAME>
Epothilone D

$$$$