Mrv0541 05131314292D          

 25 28  0  0  1  0            999 V2000
   15.7050   -8.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6456  -11.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2042  -10.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5184  -10.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9762  -10.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7892  -10.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9762   -9.2627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5184   -9.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7892  -11.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2042  -11.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2042   -8.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7050   -8.8339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4338  -10.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184  -11.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604  -10.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4338   -9.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7892   -9.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9762   -8.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604  -11.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314  -10.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314  -11.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2042   -9.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184  -10.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9762  -10.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0749   -9.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  6  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 17 25  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB030283

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-17,22H,2-9H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1

> <INCHI_KEY>
TXNCGXATKOMEQC-KOUJMVCDSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.94935590593563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10S,11S,14S,15S)-14-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.3984996443333335

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705103760416

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.28736721467787

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839750441857327

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
85.22159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-oxotestosterone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030283

> <GENERIC_NAME>
19-oxo-testosterone

$$$$