Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50893287

Structure

InChI Key SZKQXLQBQOMQBW-UHFFFAOYSA-N
Smiles O=C(OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC1=CC=C(C(=C1)NC(=O)OC(C)COC(=O)C(=C)C)C
InChI
InChI=1/C27H30F13N3O8S/c1-14(2)19(44)50-13-16(4)51-21(46)42-18-12-17(9-8-15(18)3)41-20(45)49-11-7-6-10-43(5)52(47,48)27(39,40)25(34,35)23(30,31)22(28,29)24(32,33)26(36,37)38/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,41,45)(H,42,46)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H30F13N3O8S
Molecular Weight 803.15
AlogP 7.37
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 17.0
Polar Surface Area 147.32
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 70900-36-6
NORMAN SUSDAT
PubChem 3018050