Mrv0541 02241218582D          

 34 38  0  0  0  0            999 V2000
    1.1255    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8395   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -1.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9378    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -2.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9263   -2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014604

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C2C3CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3

> <INCHI_KEY>
SFEUTIOWNUGQMZ-UHFFFAOYSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.7541

> <EXACT_MASS>
468.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.30294826337463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
7.889171891333334

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.00377816438925

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
140.05980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014604

> <GENERIC_NAME>
Taraxasterol acetate

$$$$