Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60557702

Structure

InChI Key LCOGJPXBBIRCAF-UHFFFAOYSA-N
Smiles CCCCC1CCC(CC1)C1=CC=C(OC(=O)C2CCC(CC2)C2CCC(CCC)CC2)C=C1
InChI
InChI=1S/C32H50O2/c1-3-5-7-25-10-14-27(15-11-25)29-20-22-31(23-21-29)34-32(33)30-18-16-28(17-19-30)26-12-8-24(6-4-2)9-13-26/h20-28,30H,3-19H2,1-2H3/t24-,25-,26+,27-,28-,30-

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H50O2
Molecular Weight 466.38
AlogP 9.47
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 26.3
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 115978-59-1
NORMAN SUSDAT
PubChem 14227513
ChemSpider 13617701.0