Mrv0541 05061305422D          

 31 34  0  0  0  0            999 V2000
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    5.3019   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3425   -1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM025079

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(CCC(C)C1C(=O)C=C2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)27-26(31)17-25-23-11-10-21-16-22(30)12-14-28(21,5)24(23)13-15-29(25,27)6/h10,17-20,22-24,27,30H,7-9,11-16H2,1-6H3

> <INCHI_KEY>
MEWYFWRPPPAWSI-UHFFFAOYSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.6743

> <EXACT_MASS>
426.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.31776505752083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,11-dien-13-one

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
6.875391913666667

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289356511218

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3971653138581357

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
131.26009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,11-dien-13-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Momordenol

> <CAS>
189156-41-0

$$$$