Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QR5PYD126V
EPA CompTox DTXSID501009404

Structure

InChI Key SGTNSNPWRIOYBX-HHHXNRCGSA-N
Smiles COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChI
InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H38N2O4
Molecular Weight 454.28
AlogP 5.09
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 63.95
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 38321-02-7
NORMAN SUSDAT
FDA SRS QR5PYD126V
PubChem 65808
ChemSpider 59223.0