Mrv0541 05061304582D          

 31 34  0  0  0  0            999 V2000
    0.2196    7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    5.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977    6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    4.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    5.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626    3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6757    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    4.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    4.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    4.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065    4.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    5.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603    3.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    3.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
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 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001316

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(CCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3

> <INCHI_KEY>
SXJVFYZNUGGHRG-UHFFFAOYSA-N

> <FORMULA>
C29H50O2

> <MOLECULAR_WEIGHT>
430.7061

> <EXACT_MASS>
430.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.51595596465695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
6.691619455000003

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197128213956123

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8269276784512555

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
131.20459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001316

> <GENERIC_NAME>
Ikshusterol

$$$$