Mrv0541 05061304442D          

 29 32  0  0  0  0            999 V2000
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    2.4036   -6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -6.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985   -6.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -4.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125   -7.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916   -6.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023050

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3

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

> <INCHI_KEY>
MPCLLXXLNXORCU-UHFFFAOYSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.14746108241461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,8-diol

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.760466409000001

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.398287459956563

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.702807643511896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6914773041848523

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
121.94239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol

> <CAS>
570-92-3

$$$$