Mrv0541 05061308242D          

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M  END
> <DATABASE_ID>
CHEM029264

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O6/c1-19(29(36)37)10-11-24(39-21(3)34)20(2)22-12-17-33(8)28-23(13-16-32(22,33)7)31(6)15-14-27(35)30(4,5)26(31)18-25(28)38-9/h10,20,22,24-27,35H,11-18H2,1-9H3,(H,36,37)/b19-10-

> <INCHI_KEY>
HOOKULHKMWTXDO-GRSHGNNSSA-N

> <FORMULA>
C33H52O6

> <MOLECULAR_WEIGHT>
544.7624

> <EXACT_MASS>
544.376389396

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
63.62637488058914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-5-(acetyloxy)-6-{5-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>
6.07

> <JCHEM_LOGP>
5.443041169999999

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.55372926212119

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.562923780483487

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068043052329598

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
153.2726

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-5-(acetyloxy)-6-{5-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 Mj

> <CAS>
110024-15-2

$$$$