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

Structure

InChI Key PESKGJQREUXSRR-UHFFFAOYSA-N
Smiles CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C
InChI
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H46O1
Molecular Weight 386.35
AlogP 7.68
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 566-88-1
NORMAN SUSDAT
PubChem 85881
ChemSpider 77468.0