Mrv0541 02241208572D          

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M  END
> <DATABASE_ID>
FDB019040

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C(O)C(O)C(=C)C(C)(C)C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O5/c1-15(25(33)26(34)16(2)27(3,4)5)18-8-9-19-17-12-22(30)21-13-23(31)24(32)14-29(21,7)20(17)10-11-28(18,19)6/h15,17-21,23-26,31-34H,2,8-14H2,1,3-7H3

> <INCHI_KEY>
HAOQPQZVDMAOKT-UHFFFAOYSA-N

> <FORMULA>
C29H48O5

> <MOLECULAR_WEIGHT>
476.6884

> <EXACT_MASS>
476.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.53066001980978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.5319738229999995

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.971860125771833

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.30191133524102

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1530299910083173

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
133.3965

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019040

> <GENERIC_NAME>
(2alpha,3alpha,5alpha,22R,23R)-2,3,22,23-Tetrahydroxy-25-methylergost-24(28)en-6-one

$$$$