Mrv0541 05061308252D          

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M  END
> <DATABASE_ID>
CHEM029295

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O7/c1-19(16-23(37)17-20(2)30(38)39)26-18-29(41-22(4)36)34(9)25-10-11-27-31(5,6)28(40-21(3)35)13-14-32(27,7)24(25)12-15-33(26,34)8/h10,12,17,19,26-29H,11,13-16,18H2,1-9H3,(H,38,39)/b20-17-

> <INCHI_KEY>
RUEBMBLFAJUSGD-JZJYNLBNSA-N

> <FORMULA>
C34H48O7

> <MOLECULAR_WEIGHT>
568.7407

> <EXACT_MASS>
568.34000389

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
63.85107080063632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
5.3684106379999985

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.313182396897889

> <JCHEM_PKA_STRONGEST_BASIC>
-6.484179979723432

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
157.81509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid

> <CAS>
117383-36-5

$$$$