Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1066576

Structure

InChI Key YDWOAJFKMUQBOU-UHFFFAOYSA-N
Smiles CCc1cccc(CC)c1Nc1ccc(Nc2c(CC)cccc2CC)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C34H34N2O2/c1-5-21-13-11-14-22(6-2)31(21)35-27-19-20-28(36-32-23(7-3)15-12-16-24(32)8-4)30-29(27)33(37)25-17-9-10-18-26(25)34(30)38/h9-20,35-36H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N2O2
Molecular Weight 502.26
AlogP 8.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 58.2
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 20241-74-1
NORMAN SUSDAT
PubChem 88428
ChemSpider 79781.0