Mrv0541 02241221522D          

 30 33  0  0  0  0            999 V2000
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   -4.1140   -1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9706   -2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9706    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5417    0.2279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8872    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8873    1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.4654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6017    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    1.8779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0307    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    2.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    3.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012138

> <DATABASE_NAME>
foodb

> <SMILES>
CC[C@H](CC[C@@H](C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24?,25?,26?,27?,28+,29-/m1/s1

> <INCHI_KEY>
RUVUHIUYGJBLGI-AXAJWWPKSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.86690421608813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
8.411722740000002

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.087826253912493

> <JCHEM_PKA_STRONGEST_BASIC>
-4.817440235063846

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
128.71469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012138

> <GENERIC_NAME>
beta-Sitostenone

$$$$