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

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H9F46O4P1
Molecular Weight 1289.95
AlogP 15.73
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 26.0
Polar Surface Area 55.76
Heavy Atoms 77.0

Cross References

Resources Reference
CAS NUMBER 1158182-61-6
NORMAN SUSDAT