Mrv0541 05061308162D          

 36 40  0  0  0  0            999 V2000
    3.3403    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833   -0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0969   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548    0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1575   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272   -2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4851   -2.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9700   -2.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753   -3.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0561   -2.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
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 20 19  1  0  0  0  0
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 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
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 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 28  4  1  0  0  0  0
 28 14  1  0  0  0  0
 28 17  1  0  0  0  0
 28 26  1  0  0  0  0
 29  5  1  0  0  0  0
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 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
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 30 22  1  0  0  0  0
 31  7  1  0  0  0  0
 31 16  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32  8  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33 21  2  0  0  0  0
 34 27  2  0  0  0  0
 35 27  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013797

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C5CCC34C)C(O)=O)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)

> <INCHI_KEY>
YJBVHJIKNLBFDX-UHFFFAOYSA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.737

> <EXACT_MASS>
498.370910088

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
59.72609723898214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
7.17

> <JCHEM_LOGP>
7.022930819999999

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.467296716902504

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0049333117820245

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
142.84949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013797

> <GENERIC_NAME>
beta-Boswellic acid acetate

$$$$