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

Structure

InChI Key RUCHFDRICGABHM-UHFFFAOYSA-N
Smiles O=C(OCCS(=O)(=O)C1=CC=C(OC)C(N=NC2=C(O)C(=CC=3C=CC=CC23)C(=O)NC4=CC(OC)=CC=C4OC)=C1)CC
InChI
InChI=1/C31H31N3O9S/c1-5-28(35)43-14-15-44(38,39)21-11-13-27(42-4)25(18-21)33-34-29-22-9-7-6-8-19(22)16-23(30(29)36)31(37)32-24-17-20(40-2)10-12-26(24)41-3/h6-13,16-18,36H,5,14-15H2,1-4H3,(H,32,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H31N3O9S
Molecular Weight 621.18
AlogP 6.35
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 165.67
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 85959-36-0
NORMAN SUSDAT
PubChem 3021080