Mrv0541 02241203392D          

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    8.8850   -9.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1704  -10.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB030096

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22?,23?,24?,25?,26+,27+,28-/m1/s1

> <INCHI_KEY>
FMFAICDKESPFNH-HSKWBYRYSA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.6636

> <EXACT_MASS>
414.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.6135442315281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,15S)-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
6.658389278000001

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.83565000081592

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.08782611778911

> <JCHEM_PKA_STRONGEST_BASIC>
-0.683654773176371

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
125.70619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,15S)-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB030096

> <GENERIC_NAME>
(22α)-hydroxy-campest-4-en-3-one

$$$$