Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90240736

Structure

InChI Key GNQXIHJIIJLHQI-YYAIDKQPSA-N
Smiles CCCCOC(=O)C1CCC(CC1)C(=O)OC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChI
InChI=1S/C31H46O5/c1-4-5-18-35-28(33)20-6-8-21(9-7-20)29(34)36-27-13-12-25-24-11-10-22-19-23(32)14-16-30(22,2)26(24)15-17-31(25,27)3/h19-21,24-27H,4-18H2,1-3H3/t20-,21+,24-,25-,26+,27-,30-,31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H46O5
Molecular Weight 498.33
AlogP 6.58
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 69.67
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 94134-95-9
NORMAN SUSDAT
PubChem 44152179
ChemSpider 21166877.0