Mrv0541 02231220552D          

 29 32  0  0  1  0            999 V2000
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   13.4770   -6.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3532   -8.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223  -10.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8212   -9.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9671   -7.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7741   -7.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7122   -8.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1352  -10.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6503  -10.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933  -11.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4367   -9.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4367  -12.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4367  -10.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8656   -9.9047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5788  -12.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8656  -12.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
 26  4  1  1  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 21  1  0  0  0  0
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 24 29  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB024139

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3[C@@H](O)CC4CC(=O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18?,19?,21?,22?,23?,24-,25?,26-,27+/m0/s1

> <INCHI_KEY>
HWOOALPDOJHOPO-SENDYOAPSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.43250477637848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,9S,15R)-9-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
6.417204516666668

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.987846456178296

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5821703787037896

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
120.33089999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,9S,15R)-9-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB024139

> <GENERIC_NAME>
7a-Hydroxy-5b-cholestan-3-one

$$$$