Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40566670

Structure

InChI Key HNSOCAVSNSWNJJ-UHFFFAOYSA-N
Smiles CCCCCC1CCC(CC1)C1=CC=C(OC(=O)C2CCC(CC2)C2CCC(CCC)CC2)C=C1
InChI
InChI=1S/C33H52O2/c1-3-5-6-8-26-11-15-28(16-12-26)30-21-23-32(24-22-30)35-33(34)31-19-17-29(18-20-31)27-13-9-25(7-4-2)10-14-27/h21-29,31H,3-20H2,1-2H3/t25-,26-,27-,28+,29-,31-

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H52O2
Molecular Weight 480.4
AlogP 9.86
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 26.3
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 131790-57-3
NORMAN SUSDAT
PubChem 14993612
ChemSpider 13617770.0