Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90890912

Structure

InChI Key AJDONJVWDSZZQF-UHFFFAOYSA-N
Smiles CC(C)(C)CC(C)(C)c1ccc(Oc2ccc(cc2)C(C)(C)CC(C)(C)C)cc1
InChI
InChI=1S/C28H42O/c1-25(2,3)19-27(7,8)21-11-15-23(16-12-21)29-24-17-13-22(14-18-24)28(9,10)20-26(4,5)6/h11-18H,19-20H2,1-10H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H42O1
Molecular Weight 394.32
AlogP 8.91
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 9.23
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 61702-88-3
NORMAN SUSDAT
PubChem 66867
ChemSpider 60230.0