Mrv0541 02241209272D          

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M  END
> <DATABASE_ID>
CHEM033268

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C(=O)OCC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C1CC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3

> <INCHI_KEY>
XIPDKLJUGQQUJU-UHFFFAOYSA-N

> <FORMULA>
C46H60O7

> <MOLECULAR_WEIGHT>
724.9644

> <EXACT_MASS>
724.433904274

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
84.8073614447919

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[10-(4-methoxybenzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicen-2-yl]methyl 4-methoxybenzoate

> <ALOGPS_LOGP>
7.82

> <JCHEM_LOGP>
10.086685657666665

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.672404707831138

> <JCHEM_PKA_STRONGEST_BASIC>
-4.45017018601413

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
206.6789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[10-(4-methoxybenzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one

> <CAS>
361475-68-5

$$$$