Mrv1652309042000332D          
 
 33 36  0  0  1  0            999 V2000
   13.2228  -10.3653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5050  -10.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2266   -9.5358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6625  -10.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7908  -10.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4942  -11.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9446   -9.1191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5013   -9.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0737   -8.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6625   -9.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0840  -10.7894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7834   -9.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7982  -12.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9483   -8.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0840  -11.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3735  -10.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9264   -9.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6514   -7.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2490   -7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3735  -12.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742  -10.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3507   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742  -11.6040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9712  -12.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2228  -11.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7095   -9.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9483   -7.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0802  -12.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0802   -7.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8123   -8.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5445   -7.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8123   -9.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0840   -7.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  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
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  1  0  0  0  0
 21 23  1  0  0  0  0
  1 25  1  6  0  0  0
  7 26  1  6  0  0  0
 14 27  1  1  0  0  0
 15 28  1  6  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005336

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26?,27+,28-/m1/s1

> <INCHI_KEY>
BTCAEOLDEYPGGE-LPWCLQGBSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.525439172819134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
7.052262316

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.94259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005336

> <GENERIC_NAME>
Episterol

$$$$