Mrv1652306222023592D          

 35 38  0  0  1  0            999 V2000
    6.0409   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9726   -0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -1.8203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3586   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.6271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4483   -0.3495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6136   -1.3057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4206   -1.4772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0004   -0.9626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8415   -1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -1.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -1.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    0.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -0.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -0.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  2  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  6  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  6  0  0  0
 25 12  1  0  0  0  0
 25 23  1  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  6  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  6  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 22 29  1  6  0  0  0
 20 30  1  1  0  0  0
 22 31  1  1  0  0  0
 32 23  1  0  0  0  0
 24 33  1  1  0  0  0
 25 34  1  1  0  0  0
 26 35  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB005337

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2([H])C3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[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/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22-,23?,24+,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
INDVLXYUCBVVKW-CPEKGPMFSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.01950743583209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
7.052262316

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.94259999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005337

> <GENERIC_NAME>
24-Methylenecholesterol

$$$$