Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key XXLZPUYGHQWHRN-UHFFFAOYSA-N
Smiles [Cl-].CCC1=C(CC2[NH2+]CCc3cc(OC)c(OC)cc23)CC4N(CCc5cc(OC)c(OC)cc45)C1
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/h13-16,24-25,30H,6-12,17H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H38N2O4
Molecular Weight 478.28
AlogP 5.01
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 52.19
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 3317-75-7
NORMAN SUSDAT