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

Structure

InChI Key OBTIXPYWUOHRHI-UHFFFAOYSA-N
Smiles CCCCCCCCC(CCC(O)CCCCCCC)C(=O)OCC(O)CO
InChI
InChI=1S/C23H46O5/c1-3-5-7-9-11-12-14-20(23(27)28-19-22(26)18-24)16-17-21(25)15-13-10-8-6-4-2/h20-22,24-26H,3-19H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H46O5
Molecular Weight 402.33
AlogP 4.75
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 20.0
Polar Surface Area 86.99
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 58561-47-0
NORMAN SUSDAT