Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8XIW70Q5I3
EPA CompTox DTXSID801016686

Structure

InChI Key YUKFLTKJFMBYJM-QNSWYLPSSA-N
Smiles O=C(OC1CC2=CCC3C(CCC4(C)C3CCC4(OC(=O)CC)C)C2(C)CC1)CC
InChI
InChI=1/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H40O4
Molecular Weight 416.29
AlogP 5.98
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 3593-85-9
NORMAN SUSDAT
FDA SRS 8XIW70Q5I3
PubChem 107421