Mrv0541 05061308232D          

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M  END
> <DATABASE_ID>
CHEM029250

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O6/c1-19(11-10-12-20(2)29(36)37)23-17-26(35)33(8)28-22(13-16-32(23,33)7)31(6)15-14-27(39-21(3)34)30(4,5)25(31)18-24(28)38-9/h12,19,23-27,35H,10-11,13-18H2,1-9H3,(H,36,37)/b20-12-

> <INCHI_KEY>
DOGNEMJACWRRLK-NDENLUEZSA-N

> <FORMULA>
C33H52O6

> <MOLECULAR_WEIGHT>
544.7624

> <EXACT_MASS>
544.376389396

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
63.33717204072475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-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>
6.32

> <JCHEM_LOGP>
5.520994899999999

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.617127685826294

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.619272125441156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9662683502444853

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
153.19559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-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 Mi

> <CAS>
110024-16-3

$$$$