Mrv0541 02241223402D          

 30 33  0  0  0  0            999 V2000
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    3.3163   -1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6468    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM025425

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(\C=C\C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3=CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,15,19-26,30H,7,10-14,16-18H2,1-6H3/b9-8+

> <INCHI_KEY>
OJFVQALEVDJRGR-CMDGGOBGSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.68465062867199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
7.482555135333334

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361392099681957

> <JCHEM_PKA_STRONGEST_BASIC>
-1.328527095599112

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.88269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Indosterol

$$$$