Mrv0541 05061306542D          

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M  END
> <DATABASE_ID>
CHEM027353

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-18(10-9-11-19(2)28(36)37)22-16-26(38-20(3)33)32(8)27-21(12-15-31(22,32)7)30(6)14-13-25(35)29(4,5)24(30)17-23(27)34/h11,18,22-24,26,34H,9-10,12-17H2,1-8H3,(H,36,37)/b19-11-

> <INCHI_KEY>
KUXMNDKEYFTKBS-ODLFYWEKSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.7199

> <EXACT_MASS>
528.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
60.105207724544165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-[12-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
5.441396102

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.572979659914711

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.619272124701855

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9855772434812735

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
147.6221

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-[12-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ganoderic acid V

> <CAS>
86377-50-6

$$$$