Mrv0541 02241209522D          

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M  END
> <DATABASE_ID>
CHEM029242

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+

> <INCHI_KEY>
YCWGPALSXRBKTM-RGVLZGJSSA-N

> <FORMULA>
C32H48O5

> <MOLECULAR_WEIGHT>
512.7205

> <EXACT_MASS>
512.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
59.845587288584596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
5.7467578066666665

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.618794118226784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.656692958327697

> <JCHEM_PKA_STRONGEST_BASIC>
-0.778540788845142

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
148.04550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ganoderic acid X

> <CAS>
86377-53-9

> <SYNONYMS>
Ganodermic acid TN

$$$$