Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00197267

Structure

InChI Key BKHHMEFQCZTOSJ-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(=O)CNC(C)(C)C
InChI
InChI=1S/C28H29NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,29H,17H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H29N1O5
Molecular Weight 459.2
AlogP 5.31
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 81.7
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 47749-96-2
NORMAN SUSDAT
PubChem 6452097
ChemSpider 4954538.0