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

Structure

InChI Key FEEORIGTDOMEJN-UHFFFAOYSA-N
Smiles COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)CC(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)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C34H45F25O11/c1-61-2-3-62-4-5-63-6-7-64-8-9-65-10-11-66-12-13-67-14-15-68-16-17-69-18-19-70-21-22(60)20-23(35,36)24(37,38)25(39,40)26(41,42)27(43,44)28(45,46)29(47,48)30(49,50)31(51,52)32(53,54)33(55,56)34(57,58)59/h22,60H,2-21H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H45F25O11
Molecular Weight 1104.26
AlogP 8.08
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 41.0
Polar Surface Area 112.53
Heavy Atoms 70.0

Cross References

Resources Reference
CAS NUMBER 93776-06-8
NORMAN SUSDAT
PubChem 101586402