Mrv0541 05061309082D          

 33 37  0  0  0  0            999 V2000
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    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1307   -0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9189   -1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089   -1.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3589    0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0400   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2330   -0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545   -0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8048   -2.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4615    0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978   -2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769   -1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3839   -2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6810   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5670   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -0.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030153

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC(O)C(=C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-19(7-8-22(32)20(2)17-31)21-11-13-28(6)24-10-9-23-26(3,4)25(33)12-14-29(23)18-30(24,29)16-15-27(21,28)5/h19,21-25,31-33H,2,7-18H2,1,3-6H3

> <INCHI_KEY>
FAQBQOGZHZJYRV-UHFFFAOYSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.7162

> <EXACT_MASS>
458.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.52221813990954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylideneheptane-1,3-diol

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
5.094013826000002

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.301887712743351

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.457636489215322

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351325136321271

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
134.25089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylideneheptane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3beta,24xi)-Cycloart-25-ene-3,24,27-triol

$$$$