Mrv0541 02241223362D          

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M  END
> <DATABASE_ID>
CHEM025601

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3

> <INCHI_KEY>
DZVVEETZRZUXLI-UHFFFAOYSA-N

> <FORMULA>
C30H50O6

> <MOLECULAR_WEIGHT>
506.7144

> <EXACT_MASS>
506.360739332

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
58.30105286015457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,6,10-pentol

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
1.8227552496666672

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.618996660810684

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.025296162776712

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782744806

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
139.12799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

> <JCHEM_VEBER_RULE>
0

> <NAME>
R1-Barrigenol

$$$$