Mrv0541 05061306522D          

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M  END
> <DATABASE_ID>
CHEM027300

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-23,27,36-37H,9-14H2,1-8H3,(H,39,40)

> <INCHI_KEY>
QVALJVWVGGEFKU-UHFFFAOYSA-N

> <FORMULA>
C32H46O9

> <MOLECULAR_WEIGHT>
574.7022

> <EXACT_MASS>
574.31418307

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
61.97606344402292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.0293488539999975

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.592908533682035

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.196718303930791

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785799997740134

> <JCHEM_POLAR_SURFACE_AREA>
155.26999999999998

> <JCHEM_REFRACTIVITY>
149.419

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ganoderic acid alpha

> <CAS>
220181-81-7

$$$$