Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80880180

Structure

InChI Key VPEPXOMYWDUPOA-RMLUDKJBSA-N
Smiles CC1(C)[C@@H](CC[C@]1(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI
InChI=1S/C24H20F24O4/c1-13(2)8(9(49)51-6-15(29,30)19(37,38)23(45,46)21(41,42)17(33,34)10(25)26)4-5-14(13,3)12(50)52-7-16(31,32)20(39,40)24(47,48)22(43,44)18(35,36)11(27)28/h8,10-11H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20F24O4
Molecular Weight 828.1
AlogP 9.4
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 52.6
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 2355-57-9
NORMAN SUSDAT
ChemSpider 16737179.0