Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2072336

Structure

InChI Key XMZQPOLSQHYOOW-UHFFFAOYSA-N
Smiles CC(C)c1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(cc4)C(C)C)c2C3=O)cc1
InChI
InChI=1S/C32H30N2O2/c1-19(2)21-11-15-23(16-12-21)33-27-9-5-7-25-29(27)31(35)26-8-6-10-28(30(26)32(25)36)34-24-17-13-22(14-18-24)20(3)4/h5-20,33-34H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H30N2O2
Molecular Weight 474.23
AlogP 8.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 58.2
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 71335-92-7
NORMAN SUSDAT
PubChem 117119
ChemSpider 104659.0