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

Structure

InChI Key XHKCGZYCGBPERC-UHFFFAOYSA-N
Smiles [NH4+].[O-]P(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1/C26H9F46O4P.H3N/c27-5(28,9(33,34)13(41,42)17(49,50)21(57,58)19(53,54)15(45,46)11(37,38)7(31,23(61,62)63)24(64,65)66)1-3-75-77(73,74)76-4-2-6(29,30)10(35,36)14(43,44)18(51,52)22(59,60)20(55,56)16(47,48)12(39,40)8(32,25(67,68)69)26(70,71)72;/h1-4H2,(H,73,74);1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H12F46NO4P
Molecular Weight 1306.98
AlogP 15.89
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 24.0
Polar Surface Area 90.76
Heavy Atoms 78.0

Cross References

Resources Reference
CAS NUMBER 93776-25-1
NORMAN SUSDAT