Mrv0541 05061308462D          

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M  END
> <DATABASE_ID>
CHEM029753

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC(=O)CC(C)(O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-22,32,34-35,38H,8-14H2,1-7H3,(H,36,37)

> <INCHI_KEY>
RZBILUATLYXZLI-UHFFFAOYSA-N

> <FORMULA>
C30H46O8

> <MOLECULAR_WEIGHT>
534.6814

> <EXACT_MASS>
534.319268448

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
58.5956276697233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2-methyl-4-oxo-6-{5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.5805544336666675

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.091618784402176

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.246695945446805

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070089922110596

> <JCHEM_POLAR_SURFACE_AREA>
152.35999999999999

> <JCHEM_REFRACTIVITY>
141.27970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2-methyl-4-oxo-6-{5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ganoderic acid L

> <CAS>
102607-24-9

$$$$