Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40961621

Structure

InChI Key HWVAWHHNNDOXDU-PTHRTHQKSA-N
Smiles O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CC(C)C
InChI
InChI=1/C32H54O2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(33)19-22(3)4)15-17-31(24,6)29(26)16-18-32(27,28)7/h11,21-23,25-29H,8-10,12-20H2,1-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H54O2
Molecular Weight 470.41
AlogP 8.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 41328-97-6
NORMAN SUSDAT
PubChem 20841612