Mrv0541 02231218332D          

 25 28  0  0  1  0            999 V2000
   23.0815  -14.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0815  -15.0231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7960  -15.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5105  -15.0231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5105  -14.1981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7960  -13.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2249  -15.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9394  -15.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9394  -14.1981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2249  -13.7856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6539  -13.7856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6539  -12.9606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9394  -12.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2249  -12.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4385  -14.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9235  -13.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4385  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3670  -15.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7401  -12.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6935  -11.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2249  -14.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5105  -13.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9394  -13.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7401  -14.6061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5302  -15.8676    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  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  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 10 21  1  6  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
  4 25  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022074

> <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/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-UNPXRYTGSA-N

> <FORMULA>
C19H32O2

> <MOLECULAR_WEIGHT>
292.4562

> <EXACT_MASS>
292.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.34320962303727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7S,10R,11S,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>
(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022074

> <GENERIC_NAME>
Androstanediol

$$$$