Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4XKL2JJ08I
EPA CompTox DTXSID001021621

Structure

InChI Key OZDSQCVLNUIYLN-BVAFDOMYSA-N
Smiles O=C(OC)CCCC=CCC1C(O)CC(O)C1C#CC(O)CCC2CCCCC2
InChI
InChI=1/C24H38O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,7,18-23,25-27H,3-6,8-14,17H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H38O5
Molecular Weight 406.27
AlogP 3.36
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 86.99
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 74176-31-1
NORMAN SUSDAT
FDA SRS 4XKL2JJ08I