Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40905262

Structure

InChI Key RNKJNASTTQKQFT-UHFFFAOYSA-N
Smiles O=C(OC(C(C)C)C(C)(C)COC(=O)C(C)C)CCCC(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C
InChI
InChI=1/C29H52O8/c1-18(2)24(28(9,10)16-34-26(32)20(5)6)36-22(30)14-13-15-23(31)37-25(19(3)4)29(11,12)17-35-27(33)21(7)8/h18-21,24-25H,13-17H2,1-12H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H52O8
Molecular Weight 528.37
AlogP 5.74
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 16.0
Polar Surface Area 105.2
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 100208-32-0
NORMAN SUSDAT
PubChem 113436