Mrv0541 02231220512D          

 25 28  0  0  1  0            999 V2000
   15.4067   -9.3235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9753   -9.3037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5022   -8.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0446   -8.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1934   -6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8585  -10.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5730   -9.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0721   -8.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5570   -8.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151   -8.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4295   -8.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4295  -10.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5730   -7.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1440   -9.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151   -9.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5730   -8.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2875   -8.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8585   -7.7027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0721   -7.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8585   -8.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1440   -8.9402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3571   -7.7921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0006  -10.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1441   -7.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3270   -6.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21  4  1  1  0  0  0
 22  5  1  1  0  0  0
  6 14  1  0  0  0  0
  6  7  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 22  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  1  0  0  0
 18 20  1  0  0  0  0
 19 25  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 16  3  1  1  0  0  0
 20  2  1  6  0  0  0
 17  1  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024075

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1

> <INCHI_KEY>
WSCUHXPGYUMQEX-KCZNZURUSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.99813627846605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.620186206333334

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.841125104395207

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.879147304952422

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8516370857036666

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
85.19999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-androsten-11β-ol-3,17-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024075

> <GENERIC_NAME>
11beta-Hydroxyandrost-4-ene-3,17-dione

$$$$