Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7072335

Structure

InChI Key LZAWOWSBLQZKOH-UHFFFAOYSA-N
Smiles CCCCCOc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(OCCCCC)cc4)c2C3=O)cc1
InChI
InChI=1S/C36H38N2O4/c1-3-5-7-23-41-27-19-15-25(16-20-27)37-31-13-9-11-29-33(31)35(39)30-12-10-14-32(34(30)36(29)40)38-26-17-21-28(22-18-26)42-24-8-6-4-2/h9-22,37-38H,3-8,23-24H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H38N2O4
Molecular Weight 562.28
AlogP 9.09
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 76.66
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 71334-64-0
NORMAN SUSDAT
PubChem 117118
ChemSpider 104658.0