Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10893283

Structure

InChI Key UJJKZLHNWMZYJC-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)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/C29H30F17N3O8S/c1-14(2)19(50)56-13-16(4)57-21(52)48-18-12-17(9-8-15(18)3)47-20(51)55-11-7-6-10-49(5)58(53,54)29(45,46)27(40,41)25(36,37)23(32,33)22(30,31)24(34,35)26(38,39)28(42,43)44/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,47,51)(H,48,52)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H30F17N3O8S
Molecular Weight 903.15
AlogP 8.64
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 19.0
Polar Surface Area 147.32
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 70900-34-4
NORMAN SUSDAT
PubChem 21149536