Mrv0541 05061312342D          

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M  END
> <DATABASE_ID>
CHEM034433

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C(=O)C1=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O10/c1-7-12(4)22(30)21-26(34)15(10-17-23(31)13(5)19(8-2)38-28(17)36)25(33)16(27(21)35)11-18-24(32)14(6)20(9-3)39-29(18)37/h12,31-35H,7-11H2,1-6H3

> <INCHI_KEY>
NAKDDLYFPVLAAL-UHFFFAOYSA-N

> <FORMULA>
C29H34O10

> <MOLECULAR_WEIGHT>
542.5743

> <EXACT_MASS>
542.215197308

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
56.38771035637726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-3-({3-[(6-ethyl-4-hydroxy-5-methyl-2-oxo-2H-pyran-3-yl)methyl]-2,4,6-trihydroxy-5-(2-methylbutanoyl)phenyl}methyl)-4-hydroxy-5-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
6.239573414666667

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.054837094084103

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.44482169221673

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6655240546732015

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
147.42190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-3-({3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-2,4,6-trihydroxy-5-(2-methylbutanoyl)phenyl}methyl)-4-hydroxy-5-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Italidipyrone

> <CAS>
75680-22-7

$$$$