Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F8KLC2BD5Z
EPA CompTox DTXSID9045425

Structure

InChI Key QVZCXCJXTMIDME-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChI
InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H44N2O10
Molecular Weight 604.3
AlogP 3.54
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 16.0
Polar Surface Area 114.46
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 35898-87-4
NORMAN SUSDAT
FDA SRS F8KLC2BD5Z
PubChem 3074
ChemSpider 2965.0