Mrv0541 02241209452D          

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M  END
> <DATABASE_ID>
FDB013170

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(=O)C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-22,24H,9-18H2,1-8H3

> <INCHI_KEY>
CWTOUABHZIFLIH-UHFFFAOYSA-N

> <FORMULA>
C32H48O5

> <MOLECULAR_WEIGHT>
512.7205

> <EXACT_MASS>
512.350174646

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
59.29743336325814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,9,9,13,20,20-heptamethyl-16,23-dioxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
6.5132875133333314

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.390400237224664

> <JCHEM_PKA_STRONGEST_BASIC>
-6.748814425010033

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
140.42409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,9,9,13,20,20-heptamethyl-16,23-dioxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013170

> <GENERIC_NAME>
(3b,12a,13b)-3-Hydroxy-12-oxo-28,13-oleanolide 3-acetate

$$$$