3-((1-OXOALLYL)OXY)-2,2-BIS(((1-OXOALLYL)OXY)METHYL)PROPYL 10,16-DIOXO-13,13-BIS(((1-OXOALLYL)OXY)METHYL)-11,15-DIOXA-2,9-DIAZAOCTADEC-17-ENOATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50227821

Structure

InChI Key DBGWIQIRISZFSA-UHFFFAOYSA-N
Smiles C=CC(=O)OCC(COC(=O)NCCCCCCNC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChI
InChI=1S/C36H48N2O16/c1-7-27(39)47-19-35(20-48-28(40)8-2,21-49-29(41)9-3)25-53-33(45)37-17-15-13-14-16-18-38-34(46)54-26-36(22-50-30(42)10-4,23-51-31(43)11-5)24-52-32(44)12-6/h7-12H,1-6,13-26H2,(H,37,45)(H,38,46)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H48N2O16
Molecular Weight 764.3
AlogP 2.76
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 29.0
Polar Surface Area 241.44
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 77001-81-1
NORMAN SUSDAT
PubChem 44152892
ChemSpider 21163168.0
CONTENTS