Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1I2BO46745
EPA CompTox DTXSID70241867

Structure

InChI Key PWZXTLHDGIBNLG-UHFFFAOYSA-N
Smiles COc1ccc(Cc2ncc(CN3CCN(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)cc1OC
InChI
InChI=1S/C32H37N3O5/c1-36-28-9-7-6-8-27(28)35-14-12-34(13-15-35)21-23-20-33-26(16-22-10-11-29(37-2)30(17-22)38-3)25-19-32(40-5)31(39-4)18-24(23)25/h6-11,17-20H,12-16,21H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H37N3O5
Molecular Weight 543.27
AlogP 5.19
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 65.52
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 95520-81-3
NORMAN SUSDAT
FDA SRS 1I2BO46745