Mrv0541 05061308232D          

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M  END
> <DATABASE_ID>
CHEM029241

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O7/c1-20(31(38)39)11-12-26(41-22(3)36)21(2)24-13-18-35(9)30-25(14-17-34(24,35)8)33(7)16-15-29(42-23(4)37)32(5,6)28(33)19-27(30)40-10/h11,21,24,26-29H,12-19H2,1-10H3,(H,38,39)/b20-11-

> <INCHI_KEY>
UBGHTOOEMRLEGM-JAIQZWGSSA-N

> <FORMULA>
C35H54O7

> <MOLECULAR_WEIGHT>
586.7991

> <EXACT_MASS>
586.386954082

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
68.04746986060907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-5-(acetyloxy)-6-[5-(acetyloxy)-9-methoxy-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>
6.40

> <JCHEM_LOGP>
5.884166580333332

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.562921927539204

> <JCHEM_PKA_STRONGEST_BASIC>
-4.151003230962079

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
162.42409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-5-(acetyloxy)-6-[5-(acetyloxy)-9-methoxy-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 Md

$$$$