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

Structure

InChI Key KAQREZSTQZWNAG-GDLZYMKVSA-N
Smiles [Cl-].CC[C@@]1(O)CC(=O)OCC2=C1C=C3N(Cc4c(CN5CCC(C)CC5)c6cc(C)c(Cl)cc6nc34)C2=O.[H+]
InChI
InChI=1S/C29H32ClN3O4/c1-4-29(36)12-26(34)37-15-21-22(29)10-25-27-20(14-33(25)28(21)35)19(13-32-7-5-16(2)6-8-32)18-9-17(3)23(30)11-24(18)31-27/h9-11,16,36H,4-8,12-15H2,1-3H3/t29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H32Cl1N3O4
Molecular Weight 521.21
AlogP 4.66
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 84.66
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 220997-99-9
NORMAN SUSDAT