Mrv0541 05061308502D          

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M  END
> <DATABASE_ID>
CHEM029853

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O8/c1-19(31(39)40)11-12-25(42-21(3)36)20(2)24-17-28(38)35(9)30-23(13-16-34(24,35)8)33(7)15-14-29(43-22(4)37)32(5,6)27(33)18-26(30)41-10/h11,20,24-29,38H,12-18H2,1-10H3,(H,39,40)/b19-11+

> <INCHI_KEY>
SSISLAMFCZQHEH-YBFXNURJSA-N

> <FORMULA>
C35H54O8

> <MOLECULAR_WEIGHT>
602.7985

> <EXACT_MASS>
602.381868704

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
69.22938956691124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-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>
5.55

> <JCHEM_LOGP>
4.653355513333333

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.616992871982163

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.416203712071622

> <JCHEM_PKA_STRONGEST_BASIC>
-2.966327317813218

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
163.93959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-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 Mg

> <CAS>
110042-11-0

$$$$