5b-Epiandrosterone.mol
  Mrv1652305271900102D          

 25 28  0  0  0  0            999 V2000
   -2.0637   -1.1385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0637   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.1385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0797   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.3135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5086    0.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2933   -0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.9240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5086    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6348   -0.3135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6348    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -1.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  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
 12 13  1  0  0  0  0
  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
 12 20  2  0  0  0  0
  1 21  1  1  0  0  0
  5 22  1  1  0  0  0
 17 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022109

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])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/h12-16,20H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
QGXBDMJGAMFCBF-XRJZGPCZSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.4403

> <EXACT_MASS>
290.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.654086773768185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,7R,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.7672845366666667

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.96171995034024

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321120497

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569559187002107

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.80889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7R,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022109

> <GENERIC_NAME>
Epietiocholanolone

$$$$