Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 664B3AVZ42
EPA CompTox DTXSID60226269

Structure

InChI Key JAXCBQWXGCQMLT-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(=O)Nc1cccc2c1C(=O)c1c(c(NC(=O)c3ccc(OC)cc3)ccc1)C2=O
InChI
InChI=1S/C30H22N2O6/c1-37-19-13-9-17(10-14-19)29(35)31-23-7-3-5-21-25(23)27(33)22-6-4-8-24(26(22)28(21)34)32-30(36)18-11-15-20(38-2)16-12-18/h3-16H,1-2H3,(H,31,35)(H,32,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H22N2O6
Molecular Weight 506.15
AlogP 4.98
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 110.8
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 75311-81-8
NORMAN SUSDAT
FDA SRS 664B3AVZ42
PubChem 20348215
ChemSpider 15296254.0