Mrv1652305221920232D          

 20 23  0  0  0  0            999 V2000
    2.1794    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  3  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 16  4  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012828

> <DATABASE_NAME>
foodb

> <SMILES>
CC12CCC3C(CCC4CC(O)CCC34C)C1CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3

> <INCHI_KEY>
KRVXMNNRSSQZJP-UHFFFAOYSA-N

> <FORMULA>
C19H30O

> <MOLECULAR_WEIGHT>
274.4409

> <EXACT_MASS>
274.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
33.80727752157031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-5-ol

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.072646241333334

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29639632111979

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356956249142204

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
84.23229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012828

> <GENERIC_NAME>
(3alpha,5alpha)-Androst-16-en-3-ol

$$$$