Mrv0541 02231220502D          

 29 32  0  0  1  0            999 V2000
   16.3708   -8.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9096   -8.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1641  -10.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3172   -7.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9668   -7.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0445   -6.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9833   -9.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6276   -9.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9619   -8.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3410   -7.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6782   -8.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225   -8.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5706   -9.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2554   -6.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6672   -5.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2149   -9.4530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8022   -9.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -8.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1479   -7.9073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7612   -6.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6111   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8952   -5.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7351   -8.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0908   -8.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0238   -7.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3052   -6.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578  -10.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8427   -7.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2573   -5.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24  5  1  1  0  0  0
 25  6  1  1  0  0  0
  7 16  1  0  0  0  0
  7  8  1  0  0  0  0
 18  8  1  0  0  0  0
  9 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 24  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 28  2  0  0  0  0
 23 21  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  1  0  0  0  0
 18  4  1  1  0  0  0
 16  3  1  1  0  0  0
 23  2  1  6  0  0  0
 19  1  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024060

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12-,14+,15+,16?,19-,20+,21+/m1/s1

> <INCHI_KEY>
ZDUVZJUTJOBJHS-HNEBDTNWSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.4605

> <EXACT_MASS>
346.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.672908490563486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,10S,11S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,17-dione

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.453940146333333

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.450287420227777

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864708551397047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2953240661923715

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
94.24809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7R,10S,11S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,17-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024060

> <GENERIC_NAME>
21-Hydroxy-5beta-pregnane-3,11,20-trione

$$$$