Mrv0541 02241208332D          

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M  END
> <DATABASE_ID>
CHEM027392

> <DATABASE_NAME>
chemdb

> <SMILES>
O\C(\C=C\C1=CC=C(O)C=C1)=C/C(=O)CCC1=CC=C(O)C=C1.OC1=CC=C(CCC(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C19H18O4/c2*20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,20-21H,6,12-13H2;1-5,7-11,13,20-22H,6,12H2/b11-5+;11-5+,18-13-

> <INCHI_KEY>
MVZDRCCZQFBTNS-VUNFZNKKSA-N

> <FORMULA>
C38H36O8

> <MOLECULAR_WEIGHT>
620.6876

> <EXACT_MASS>
620.241018128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.101446117391404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione; (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one

> <JCHEM_LOGP>
4.359343592666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.442875968875965

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.247771348571897

> <JCHEM_PKA_STRONGEST_BASIC>
-5.656237208225527

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
89.7909

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione; (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one

$$$$