Mrv1652307312018372D          

 35 39  0  0  1  0            999 V2000
    8.6329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3954   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20  1  1  1  0  0  0
 21  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 19  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  1  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  1  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  6  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  1  0  0  0
 29 17  1  0  0  0  0
 29 23  1  0  0  0  0
 30  8  1  1  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 21  2  0  0  0  0
 20 32  1  6  0  0  0
 22 33  1  1  0  0  0
 23 34  1  1  0  0  0
 24 35  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000100

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@]1(C)C(=O)CC[C@]2([H])[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@@]3([H])CC(C)(C)CC[C@@]3(C)CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22-,23+,24+,26+,27+,28+,29+,30+/m1/s1

> <INCHI_KEY>
OFMXGFHWLZPCFL-VVWBYUDUSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
53.384710906034435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,6aS,6bS,8aS,12aS,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-one

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
8.116280839333331

> <ALOGPS_LOGS>
-7.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.416465990819413

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
130.20909999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aR,6aS,6bS,8aS,12aS,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000100

> <GENERIC_NAME>
Friedelin

$$$$