Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U260HWN305
EPA CompTox DTXSID20880725

Structure

InChI Key XIIAYQZJNBULGD-LDHZKLTISA-N
Smiles CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C
InChI
InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H48
Molecular Weight 372.38
AlogP 8.5
Number of Rotational Bond 5.0
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 481-21-0
NORMAN SUSDAT
FDA SRS U260HWN305
PubChem 10202
ChemSpider 5256870.0