HMDB00344.mol
  Mrv0541 02231220302D          

 26 29  0  0  0  0            999 V2000
   -2.1951   -0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.3527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6628   -0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.1152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3772    0.2973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    1.3772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3772    1.1223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3772    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.2973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7662   -0.1152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7662    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    2.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -2.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628    0.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -0.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
  1 20  2  0  0  0  0
 12 21  1  1  0  0  0
 12 22  1  6  0  0  0
  6 23  1  1  0  0  0
 17 24  1  6  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0005832

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h4,7,10,13-15,17,22-23H,5-6,8-9,11H2,1-3H3/t13-,14+,15+,17-,18-,19+,20+/m1/s1

> <INCHI_KEY>
OBCJFTMGLMNCTJ-INIPNLRTSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84884663139703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8R,10R,11S,14S,15S)-8,14-dihydroxy-2,14,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.413012388666666

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.53443737466467

> <JCHEM_PKA_STRONGEST_BASIC>
-0.528090722086258

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.67679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6b-hydroxydianabol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005832

> <GENERIC_NAME>
6b-Hydroxymethandienone

> <SYNONYMS>
(6b,17b)-6,17-dihydroxy-17-methyl-Androsta-1,4-dien-3-one; 6b,17b-dihydroxy-17-methyl-Androsta-1,4-dien-3-one; 6b-Hydroxydianabol; 6b-hydroxymethandienone; 6b-Hydroxymethandrostenolone

$$$$