Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00869856

Structure

InChI Key YHVVJCQIMRGPPE-UHFFFAOYSA-N
Smiles CCOC(=O)CC(NC1CCC(CC2CCC(NC(CC(=O)OCC)C(=O)OCC)C(C)C2)CC1C)C(=O)OCC
InChI
InChI=1S/C31H54N2O8/c1-7-38-28(34)18-26(30(36)40-9-3)32-24-13-11-22(15-20(24)5)17-23-12-14-25(21(6)16-23)33-27(31(37)41-10-4)19-29(35)39-8-2/h20-27,32-33H,7-19H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H54N2O8
Molecular Weight 582.39
AlogP 3.94
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 129.26
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 136210-32-7
NORMAN SUSDAT
PubChem 86237
ChemSpider 77784.0