Mrv1652309042000332D          

 31 34  0  0  0  0            999 V2000
 9999.976210001.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.839110000.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9998.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9999.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.5642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9998.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9999.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8371 9999.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8371 9998.5659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5516 9998.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9998.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9999.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.263810001.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549310000.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.7630 9999.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.247810000.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763010000.8914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763010001.7164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.478710002.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.049410002.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  2  1  1  0  0  0
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 19  5  1  6  0  0  0
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M  END
> <DATABASE_ID>
CDB005344

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1([H])CC3)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23-24,28H,6-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1

> <INCHI_KEY>
QETLKNDKQOXZRP-XTGBIJOFSA-N

> <FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
386.6535

> <EXACT_MASS>
386.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.46119910341691

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

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
7.069231206

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.36138574683793

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3285298743330891

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.34989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-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>
CDB005344

> <GENERIC_NAME>
5a-Cholest-8-en-3b-ol

$$$$