Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00905263

Structure

InChI Key OBTPBXTVFUGBNW-UHFFFAOYSA-N
Smiles O=C(OC(C(C)C)C(C)(C)COC(=O)C(C)C)CCCCC(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C
InChI
InChI=1/C30H54O8/c1-19(2)25(29(9,10)17-35-27(33)21(5)6)37-23(31)15-13-14-16-24(32)38-26(20(3)4)30(11,12)18-36-28(34)22(7)8/h19-22,25-26H,13-18H2,1-12H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H54O8
Molecular Weight 542.38
AlogP 6.13
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 17.0
Polar Surface Area 105.2
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 100208-33-1
NORMAN SUSDAT
PubChem 113437