2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate

Systemtic Name: 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate Openeye Name: 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate CAS Name: (E)-12-sulfooxy-9-octadecenoic acid 2,3-bis[(E)-1-oxo-12-sulfooxyoctadec-9-enoxy]propyl ester IUPAC Name: 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate Traditional Name: (E)-12-sulfoxyoctadec-9-enoic acid 2,3-bis[[(E)-12-sulfoxyoctadec-9-enoyl]oxy]propyl ester Formula: C57H104O18S3 MolecularWeight: 1173.61986

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)OS(=O)(=O)O)OC(=O)CCCCCCCC=CCC(CCCCCC)OS(=O)(=O)O)OS(=O)(=O)O

Isomeric SMILES

CCCCCCC(OS(=O)(=O)O)C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CC(OS(=O)(=O)O)CCCCCC)COC(=O)CCCCCCC/C=C/CC(OS(=O)(=O)O)CCCCCC

InChI

InChI=1S/C57H104O18S3/c1-4-7-10-31-40-51(73-76(61,62)63)43-34-25-19-13-16-22-28-37-46-55(58)70-49-54(72-57(60)48-39-30-24-18-15-21-27-36-45-53(75-78(67,68)69)42-33-12-9-6-3)50-71-56(59)47-38-29-23-17-14-20-26-35-44-52(74-77(64,65)66)41-32-11-8-5-2/h25-27,34-36,51-54H,4-24,28-33,37-50H2,1-3H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)/b34-25+,35-26+,36-27+