Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2068428

Structure

InChI Key GRXYPNCZCDBAOC-UHFFFAOYSA-N
Smiles CCCCc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(CCCC)cc4)c2C3=O)cc1
InChI
InChI=1S/C34H34N2O2/c1-3-5-9-23-15-19-25(20-16-23)35-29-13-7-11-27-31(29)33(37)28-12-8-14-30(32(28)34(27)38)36-26-21-17-24(18-22-26)10-6-4-2/h7-8,11-22,35-36H,3-6,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N2O2
Molecular Weight 502.26
AlogP 8.63
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 58.2
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 42887-24-1
NORMAN SUSDAT
PubChem 170699
ChemSpider 149237.0