Mrv0541 02231219502D          

 22 25  0  0  1  0            999 V2000
   31.2975  -11.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3061  -15.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8119  -15.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2606  -13.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2606  -12.5455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.5463  -13.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8318  -13.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0812  -13.7885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.5463  -12.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8318  -12.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0411  -12.2941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.0411  -13.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5595  -14.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5225  -12.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0746  -14.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8187  -15.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2606  -11.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3167  -13.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0875  -12.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5347  -13.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3030  -15.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5278  -14.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  2 21  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023273

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@]12CCC3C(CCC4=C(O)C(=O)CC[C@]34C)C1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,16,21-22H,3-10H2,1-2H3/t11?,12?,13?,16-,18+,19-/m0/s1

> <INCHI_KEY>
BQOIJSIMMIDHMO-XRJYYLNASA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89079424979735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,14S,15S)-6,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.846765616333334

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208100718

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.283947715289045

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839907302035627

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.39719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,14S,15S)-6,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023273

> <GENERIC_NAME>
7a-Hydroxytestosterone

$$$$