Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30191096

Structure

InChI Key GYCALDUKXYELNL-GGYWPGCISA-N
Smiles CCCCCCCCCCCCCC(CC)OC(=O)C1CCC(=O)N1
InChI
InChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(4-2)25-21(24)19-16-17-20(23)22-19/h18-19H,3-17H2,1-2H3,(H,22,23)/t18-,19+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H39N1O3
Molecular Weight 353.29
AlogP 6.13
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 58.89
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 37673-30-6
NORMAN SUSDAT
PubChem 56842365
ChemSpider 21230088.0