Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50432756

Structure

InChI Key AXHHFGVVBVHHPY-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(N2C(=O)OC(C)(C)C2=O)C(=O)C(C)(C)C)c1
InChI
InChI=1S/C35H53ClN2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-44-31(41)25-21-22-26(36)27(24-25)37-30(40)28(29(39)34(2,3)4)38-32(42)35(5,6)45-33(38)43/h21-22,24,28H,7-20,23H2,1-6H3,(H,37,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H53Cl1N2O7
Molecular Weight 648.35
AlogP 9.31
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 20.0
Polar Surface Area 122.57
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 168689-49-4
NORMAN SUSDAT
PubChem 9917562
ChemSpider 8093209.0