Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40880601

Structure

InChI Key RPJIZRHOCVMSSZ-UHFFFAOYSA-N
Smiles [H]N(C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(N([H])C(=O)OC(C)COC(=O)C(C)=C)=C(C)C=C1
InChI
InChI=1S/C27H28F15N3O8S/c1-6-45(54(49,50)27(41,42)25(36,37)23(32,33)21(28,29)22(30,31)24(34,35)26(38,39)40)9-10-51-19(47)43-16-8-7-14(4)17(11-16)44-20(48)53-15(5)12-52-18(46)13(2)3/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,43,47)(H,44,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H28F15N3O8S1
Molecular Weight 839.14
AlogP 7.61
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 17.0
Polar Surface Area 147.32
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 68298-73-7
NORMAN SUSDAT
PubChem 3017841
ChemSpider 2285492.0