Mrv0541 02231218292D          

 21 24  0  0  1  0            999 V2000
    9.1868   -7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4441   -6.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9514   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6556   -9.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1303   -8.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5988   -7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784   -8.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -7.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4826   -8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5953   -6.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5229   -9.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2271   -9.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986   -9.2664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6355   -8.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3397   -7.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9111   -7.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0978   -6.8434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2070   -8.4068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3195   -7.1174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0943   -9.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3335   -6.0528    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
  3 12  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  6  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>
BMDB0000383

> <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+/m1/s1

> <INCHI_KEY>
CBMYJHIOYJEBSB-CRQQDORFSA-N

> <FORMULA>
C19H32O2

> <MOLECULAR_WEIGHT>
292.4562

> <EXACT_MASS>
292.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.28475479967596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000383

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

> <SYNONYMS>
3 alpha,5 beta,7 alpha-3,7-dihydroxyandrostan-17-one; 3a,17a-Dihydroxy-5b-androstane; 5b-Androstane-3a,17a-diol

$$$$