Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30905276

Structure

InChI Key YSMQUFSPEWTPTR-UHFFFAOYSA-N
Smiles O=C(OC(C(C)C)C(C)(C)COC(=O)C(C)C)CCC(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C
InChI
InChI=1/C28H50O8/c1-17(2)23(27(9,10)15-33-25(31)19(5)6)35-21(29)13-14-22(30)36-24(18(3)4)28(11,12)16-34-26(32)20(7)8/h17-20,23-24H,13-16H2,1-12H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H50O8
Molecular Weight 514.35
AlogP 5.35
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 15.0
Polar Surface Area 105.2
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 100231-61-6
NORMAN SUSDAT
PubChem 113554