Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7071997

Structure

InChI Key MZZZZSLFQVXKTG-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCCCC(=O)Nc1cc(N)c(Nc2ccc(OC(=O)OCC)cc2)cc1
InChI
InChI=1S/C33H51N3O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(37)36-28-22-25-31(30(34)26-28)35-27-20-23-29(24-21-27)40-33(38)39-4-2/h20-26,35H,3-19,34H2,1-2H3,(H,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H51N3O4
Molecular Weight 553.39
AlogP 10.4
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 21.0
Polar Surface Area 106.17
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 69847-37-6
NORMAN SUSDAT
PubChem 112310
ChemSpider 100672.0