Mrv0541 02231218272D          

 22 25  0  0  1  0            999 V2000
    9.1142   -7.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0043   -5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1774   -9.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8089   -8.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8510   -8.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458   -6.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4826   -7.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3774   -6.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7703   -9.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1137   -7.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4019   -8.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948   -9.0613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6651   -7.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8896   -7.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2967   -7.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4749   -6.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8809   -6.0195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2580   -7.9997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1528   -6.4074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3632   -9.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2872   -6.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9952   -5.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
 19  2  1  1  0  0  0
  3 11  2  0  0  0  0
  3  4  1  0  0  0  0
 13  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
 14  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
 15 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB021948

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC(=O)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-15,17,20,22H,4-10H2,1-2H3/t12-,13?,14?,15?,17-,18-,19-/m0/s1

> <INCHI_KEY>
AKRBLZKRYPEVIK-IACDPKRHSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.655713738506456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-one

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.134612230666667

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.204289505503088

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.966629576546968

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972436515563893

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.94529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-androsten-3b,17b-diol-16-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021948

> <GENERIC_NAME>
16-Oxoandrostenediol

$$$$