Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20162977

Structure

InChI Key XRMPIBMLBZUBIZ-UHFFFAOYSA-N
Smiles CCCCOC(=O)CN(CCN(CC(=O)OCCCC)CC(=O)OCCCC)CC(=O)OCCCC
InChI
InChI=1S/C26H48N2O8/c1-5-9-15-33-23(29)19-27(20-24(30)34-16-10-6-2)13-14-28(21-25(31)35-17-11-7-3)22-26(32)36-18-12-8-4/h5-22H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H48N2O8
Molecular Weight 516.34
AlogP 2.96
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 23.0
Polar Surface Area 111.68
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 14531-12-5
NORMAN SUSDAT
PubChem 84500
ChemSpider 76227.0