Mrv0541 05061311542D          

 34 38  0  0  0  0            999 V2000
   -0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20 12  1  0  0  0  0
 21  2  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 23 13  1  0  0  0  0
 24 10  2  0  0  0  0
 24 23  1  0  0  0  0
 25 11  1  0  0  0  0
 26 14  1  0  0  0  0
 27 21  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
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 29 27  1  0  0  0  0
 30  7  1  0  0  0  0
 30 16  1  0  0  0  0
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 30 25  1  0  0  0  0
 31  8  1  0  0  0  0
 31 19  1  0  0  0  0
 31 24  1  0  0  0  0
 32  9  1  0  0  0  0
 32 17  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 22  2  0  0  0  0
 34 22  1  0  0  0  0
 34 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020282

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4CCC3(C)C2C1C)OC(C)=O

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

> <INCHI_KEY>
DTHUXXMWYWKQKX-UHFFFAOYSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.7541

> <EXACT_MASS>
468.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.520529155654984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
7.55

> <JCHEM_LOGP>
7.8312382209999996

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0037785207806325

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
141.13229999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6b,8a,11,12,12b,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020282

> <GENERIC_NAME>
Bauerenyl acetate

$$$$