Mrv0541 02241204052D          

 30 33  0  0  1  0            999 V2000
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   11.5450   -5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2595   -3.9551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0442   -5.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8305   -4.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5450   -6.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0442   -3.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5450   -3.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5291   -4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB029071

> <DATABASE_NAME>
foodb

> <SMILES>
CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1

> <INCHI_KEY>
OQIJRBFRXGIHMI-KZQGXEQDSA-N

> <FORMULA>
C27H48O3

> <MOLECULAR_WEIGHT>
420.6682

> <EXACT_MASS>
420.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.35373058509115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.850978828333337

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296339908541825

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41832287471465

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5094044981698359

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.21069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029071

> <GENERIC_NAME>
3alpha,7alpha,26-Trihydroxy-5beta-cholestane

$$$$