Mrv0541 05061306542D          

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M  END
> <DATABASE_ID>
CHEM027352

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O7/c1-19(11-10-12-20(2)30(38)39)24-17-28(41-22(4)36)34(9)29-23(13-16-33(24,34)8)32(7)15-14-27(40-21(3)35)31(5,6)26(32)18-25(29)37/h12,19,24-28,37H,10-11,13-18H2,1-9H3,(H,38,39)/b20-12-

> <INCHI_KEY>
DIXZQXARJMRUPX-NDENLUEZSA-N

> <FORMULA>
C34H52O7

> <MOLECULAR_WEIGHT>
572.7725

> <EXACT_MASS>
572.371304018

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
65.48187892938124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
5.318993806666667

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.57359184977443

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.619272124702604

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9853109249297676

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
157.5959

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-[5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[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 W

> <CAS>
86377-49-3

$$$$