Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7074614

Structure

InChI Key DFCPUQBIQUKULF-UHFFFAOYSA-N
Smiles COC(=O)CCc1cc(C)c(Oc2cc(O)c3C(=O)c4c(cccc4)C(=O)c3c2N)cc1
InChI
InChI=1S/C25H21NO6/c1-13-11-14(8-10-20(28)31-2)7-9-18(13)32-19-12-17(27)21-22(23(19)26)25(30)16-6-4-3-5-15(16)24(21)29/h3-7,9,11-12,27H,8,10,26H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H21N1O6
Molecular Weight 431.14
AlogP 3.96
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 115.92
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 16472-09-6
NORMAN SUSDAT
PubChem 85441
ChemSpider 77055.0