trisodium [18-[1,3-bis(10-sulfonatooxyoctadecanoyloxy)propan-2-yloxy]-18-oxidanylidene-octadecan-9-yl] sulfate

Systemtic Name: trisodium [18-[1,3-bis(10-sulfonatooxyoctadecanoyloxy)propan-2-yloxy]-18-oxidanylidene-octadecan-9-yl] sulfate Openeye Name: trisodium [10-[2,3-bis(10-sulfonatooxyoctadecanoyloxy)propoxy]-1-octyl-10-oxo-decyl] sulfate CAS Name: trisodium [18-[1,3-bis(1-oxo-10-sulfonatooxyoctadecoxy)propan-2-yloxy]-18-oxooctadecan-9-yl] sulfate IUPAC Name: trisodium [18-[1,3-bis(10-sulfonatooxyoctadecanoyloxy)propan-2-yloxy]-18-oxooctadecan-9-yl] sulfate Traditional Name: trisodium [10-[2,3-bis(10-sulfatooctadecanoyloxy)propoxy]-10-keto-1-octyl-decyl] sulfate Formula: C57H107Na3O18S3 MolecularWeight: 1245.61299

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(CCCCCCCC)OS(=O)(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCCCCCC(CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(CCCCCCCC)OS(=O)(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C57H110O18S3.3Na/c1-4-7-10-13-22-31-40-51(73-76(61,62)63)43-34-25-16-19-28-37-46-55(58)70-49-54(72-57(60)48-39-30-21-18-27-36-45-53(75-78(67,68)69)42-33-24-15-12-9-6-3)50-71-56(59)47-38-29-20-17-26-35-44-52(74-77(64,65)66)41-32-23-14-11-8-5-2;;;/h51-54H,4-50H2,1-3H3,(H,61,62,63)(H,64,65,66)(H,67,68,69);;;/q;3*+1/p-3