Mrv0541 02231218302D          

 21 24  0  0  1  0            999 V2000
    9.3205   -7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4257   -5.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1210   -9.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8175   -8.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2740   -7.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304   -6.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9275   -7.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0170   -6.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -7.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7135   -6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6933   -9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898   -8.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -8.7541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7828   -7.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4794   -7.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0517   -7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2179   -6.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3552   -7.8699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4447   -6.5435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2656   -9.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4397   -5.4612    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
 12  3  1  0  0  0  0
  3  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
 16  8  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000412

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@]12CCC3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O2/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/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,17+,18-,19-/m0/s1

> <INCHI_KEY>
CBMYJHIOYJEBSB-ILNNWSBUSA-N

> <FORMULA>
C19H32O2

> <MOLECULAR_WEIGHT>
292.4562

> <EXACT_MASS>
292.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44216011135144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5S,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14-diol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.2037568309999997

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705356554483

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7580100340749988

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
84.63119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5a-androstane-3b,17a-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000412

> <GENERIC_NAME>
3b,17a-Dihydroxy-5a-androstane

> <SYNONYMS>
(3b,5a,17a)-Androstane-3,17-diol; 3b,17a-Dihydroxy-5a-androstane; 5a-Androstane-3b,17a-diol

$$$$