Mrv1652309042000332D          

 29 32  0  0  1  0            999 V2000
   16.3538   -7.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9948   -7.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8710   -8.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5255  -13.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5279   -9.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2401  -11.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4849   -8.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2919   -8.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300   -9.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6690  -12.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545  -13.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530  -11.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681  -11.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545  -10.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8111  -11.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6690  -10.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5255  -11.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5468   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4230   -9.6072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5255  -13.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6690  -11.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681  -10.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2401  -12.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3835  -11.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545  -11.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8111  -12.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3835  -10.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2401  -11.8843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0966  -13.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
 19  3  1  6  0  0  0
  4 20  1  0  0  0  0
 27  5  1  1  0  0  0
 28  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 11  1  0  0  0  0
 23 11  1  0  0  0  0
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 15 17  1  0  0  0  0
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 17 28  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
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 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005341

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22?,23?,24?,27-,28+/m1/s1

> <INCHI_KEY>
DBPZYKHQDWKORQ-JQDPPCHWSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.26154212844013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
7.414138804666666

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.826726067146463

> <JCHEM_PKA_STRONGEST_BASIC>
-7.412274411747466

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.74629999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005341

> <GENERIC_NAME>
3-Keto-4-methylzymosterol

$$$$