Mrv0541 02231220322D          

 24 27  0  0  1  0            999 V2000
    9.2937   -9.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332   -9.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871  -10.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892   -8.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675   -6.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501   -9.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501   -9.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645  -10.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935  -10.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079   -9.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9071   -8.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935   -7.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079   -7.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -9.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4079   -9.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1225   -8.7420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6935   -8.7420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9071   -7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -9.1545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1225   -7.9170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1620   -6.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  5  1  1  0  0  0
 23  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 23  1  0  0  0  0
 18  4  1  1  0  0  0
 17  3  1  6  0  0  0
 20  2  1  6  0  0  0
 19  1  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006046

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3,5,13-16H,4,6-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
RJWNCDOWHNLVPF-HKQXQEGQSA-N

> <FORMULA>
C19H28O

> <MOLECULAR_WEIGHT>
272.425

> <EXACT_MASS>
272.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.98138826515703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-5-en-14-one

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.792081407000001

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.961715400149217

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475645568541136

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
83.25599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-5-en-14-one

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0006046

> <GENERIC_NAME>
5a-Androst-3-en-17-one

> <SYNONYMS>
(5a)-Androst-3-en-17-one

$$$$