Mrv0541 02241223402D          

 34 38  0  0  0  0            999 V2000
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    2.5015    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0716    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5015   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6011   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2152    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  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
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 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB004093

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3

> <INCHI_KEY>
UMRPOGLIBDXFNK-UHFFFAOYSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.7541

> <EXACT_MASS>
468.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.72414370485115

> <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-yl acetate

> <ALOGPS_LOGP>
8.03

> <JCHEM_LOGP>
7.844266244666666

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0037781644067545

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
141.05879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004093

> <GENERIC_NAME>
beta-Amyrin acetate

$$$$