Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V7C64CD3BR
EPA CompTox DTXSID70200318

Structure

InChI Key FBRKYRSUSJWLHH-HMHJJOSWSA-N
Smiles CC[C@H]1CN2CCc3c(cc(OC)c(OC)c3)[C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(OC)c2
InChI
InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3/t18-,21-,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H38N2O4
Molecular Weight 478.28
AlogP 5.1
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 52.52
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 523-01-3
NORMAN SUSDAT
FDA SRS V7C64CD3BR
PubChem 65033
ChemSpider 58545.0