Mrv0541 02241212322D          

 30 33  0  0  0  0            999 V2000
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   -3.6426   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -0.8329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9281   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4992   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6442    2.4671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0731    2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2165    2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
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  5  8  2  0  0  0  0
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 12  7  1  0  0  0  0
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 27 29  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB005684

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C(C(C)C)=C/C[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <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/h9-10,19-20,23-27,30H,7-8,11-18H2,1-6H3/b21-9+/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1

> <INCHI_KEY>
JNYKCGNCXSSXEF-DSURVULISA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.0067945899453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-14-[(2R,4E)-5-ethyl-6-methylhept-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
7.65

> <JCHEM_LOGP>
7.4388973106666665

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.6161

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-14-[(2R,4E)-5-ethyl-6-methylhept-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB005684

> <GENERIC_NAME>
23-Dehydro-beta-sitosterol

$$$$