Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9ZUR7W47MT
EPA CompTox DTXSID70176509

Structure

InChI Key DFFUDDIDAFAXEC-UHFFFAOYSA-N
Smiles CC(C)(c1ccccc1)c1ccc(cc1)N(N=O)c1ccc(cc1)C(C)(C)c1ccccc1
InChI
InChI=1S/C30H30N2O/c1-29(2,23-11-7-5-8-12-23)25-15-19-27(20-16-25)32(31-33)28-21-17-26(18-22-28)30(3,4)24-13-9-6-10-14-24/h5-22H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H30N2O1
Molecular Weight 434.24
AlogP 8.16
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 32.67
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 22038-40-0
NORMAN SUSDAT
FDA SRS 9ZUR7W47MT
PubChem 89165
ChemSpider 80461.0