Mrv1652309042000332D          
 
 33 36  0  0  1  0            999 V2000
   12.1684  -10.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836  -10.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4689  -10.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1605   -9.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5675  -10.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836  -11.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4533  -11.4715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7538  -10.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4064   -9.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8758   -9.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5793   -9.4551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9938  -10.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1762  -11.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7615  -11.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464  -10.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904   -9.0369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5245   -8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0017   -9.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0504  -11.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1481  -12.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2273  -12.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2865   -8.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3157  -11.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0173   -7.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5480   -7.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559   -8.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4906   -7.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2291   -8.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9639   -7.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2332   -9.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5040  -12.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1346   -9.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787   -7.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
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 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
  7 31  1  6  0  0  0
 16 32  1  6  0  0  0
 22 33  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB005331

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23?,25+,26+,28-,29-/m1/s1

> <INCHI_KEY>
FYHRVINOXYETMN-HFPXORMNSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.67434788272423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
7.812204882333332

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55378682644714

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069736421120196

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.21959999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005331

> <GENERIC_NAME>
4,4-Dimethyl-5a-cholesta-8-en-3b-ol

$$$$