Mrv1652310041922032D          

 24 27  0  0  0  0            999 V2000
 9999.306610000.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447910001.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4479 9998.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1658 9998.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.733710000.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0216 9998.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.734510001.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.020010000.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0200 9999.7870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7345 9999.3746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0206 9998.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7351 9998.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5935 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8790 9999.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8790 9998.5410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9999.3080 9998.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3080 9999.3661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.233610000.8671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.449010000.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4490 9999.7871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2336 9999.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.718510000.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.488510001.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
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  7 20  1  0  0  0  0
 20  2  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0005849

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
BTTWKVFKBPAFDK-LOVVWNRFSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.4403

> <EXACT_MASS>
290.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37828684998394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.954084809666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37770520810813

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.504415926529536

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8227000810590906

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
85.3272

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005849

> <GENERIC_NAME>
4-Androstenediol

> <SYNONYMS>
(3b,17b)-Androst-4-ene-3,17-diol; 3b,17b-Dihydroxy-4-androstene; 4-Androstene-3b,17b-diol; androst-4-en-3b,17b-diol; Androst-4-ene-3b,17b-diol; D4-Androstene-3b,17b-diol

$$$$