Mrv0541 02241209232D          

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M  END
> <DATABASE_ID>
CHEM029152

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(38-20(3)33)19(2)23-17-27(35)32(8)22-10-12-25-29(4,5)26(34)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+

> <INCHI_KEY>
PXBRGMAJKPPNOG-GIJQJNRQSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.7199

> <EXACT_MASS>
528.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
60.32132402535599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-{5,12-dihydroxy-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>
5.96

> <JCHEM_LOGP>
4.437993009666666

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.618794118226784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.446628270885141

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2728759923687035

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
149.63800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-{5,12-dihydroxy-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>
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid

> <SYNONYMS>
(22S)-Acetoxy-3beta,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid

$$$$