Mrv0541 02241211052D          

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    1.0724    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032147

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-18-19(17-31)10-13-28(5)24(33)16-30(7)20(25(18)28)8-9-22-27(4)14-12-23(32)26(2,3)21(27)11-15-29(22,30)6/h10,18,20-25,31-33H,8-9,11-17H2,1-7H3

> <INCHI_KEY>
IWSSUQMYGYYLOJ-UHFFFAOYSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.7162

> <EXACT_MASS>
458.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.04336548044533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicene-3,8-diol

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.878530587

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489433390177712

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.14513395279231

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21106563009323664

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
135.271

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picene-3,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Heliantriol F

> <CAS>
71876-59-0

$$$$