Mrv0541 02241211062D          

 33 37  0  0  0  0            999 V2000
    1.3976    1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    2.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    2.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7910   -2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033728

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
JCGYBQRUVSZLCH-UHFFFAOYSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.7162

> <EXACT_MASS>
458.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.32550803859458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.970751274333334

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.325100083733709

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.849642376979553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.089027869875957

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.55850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3b,24x)-Cycloartane-3-oxo-24,25-diol

$$$$