Mrv0541 05061306452D          

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M  END
> <DATABASE_ID>
CHEM027157

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(=O)CC34C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H50O5/c1-22-15-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)13-14-27-34(5)17-16-28(42-31(39)24-11-9-8-10-12-24)33(3,4)30(34)26(38)21-36(27,35)7/h8-13,22-23,27-30H,14-21H2,1-7H3,(H,40,41)

> <INCHI_KEY>
WTRSURIFLHBSLZ-UHFFFAOYSA-N

> <FORMULA>
C37H50O5

> <MOLECULAR_WEIGHT>
574.7899

> <EXACT_MASS>
574.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
65.6561872731331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.153854715000001

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.579101713716151

> <JCHEM_PKA_STRONGEST_BASIC>
-6.790244070054369

> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002

> <JCHEM_REFRACTIVITY>
164.18729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,7,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid

> <CAS>
205699-24-7

$$$$