Mrv0541 02241223402D          

 31 35  0  0  0  0            999 V2000
    1.7867    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5003    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
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 23 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026238

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3

> <INCHI_KEY>
LIIFBMGUDSHTOU-UHFFFAOYSA-N

> <FORMULA>
C30H48O

> <MOLECULAR_WEIGHT>
424.7015

> <EXACT_MASS>
424.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.522130228759416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
7.966668539999999

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.95829272986144

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4708850131330315

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
131.08499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
beta-Amyrenone

$$$$