Mrv0541 02241211002D          

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    0.2868   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033077

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCCC(C)(C)O)C1CCC2(C)C3CC=C4C5(CC35CCC12C)CCC(O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3

> <INCHI_KEY>
RLKGJYSFFCRCGQ-UHFFFAOYSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.7168

> <EXACT_MASS>
442.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.893978396151965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-8-en-6-ol

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
6.076547694333334

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.394553234724835

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.530768466612972

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7246499054839853

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.86929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-8-en-6-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3beta-Cycloart-5-ene-3,25-diol

> <CAS>
151676-48-1

$$$$