tetrasodium (23-methanoyl-7,31,41-trisulfonatooxy-heptatetracontan-17-yl) sulfate

Systemtic Name: tetrasodium (23-methanoyl-7,31,41-trisulfonatooxy-heptatetracontan-17-yl) sulfate Openeye Name: tetrasodium [7-formyl-15,25-disulfonatooxy-1-(10-sulfonatooxyhexadecyl)hentriacontyl] sulfate CAS Name: tetrasodium (23-formyl-7,31,41-trisulfonatooxyheptatetracontan-17-yl) sulfate IUPAC Name: tetrasodium (23-formyl-7,31,41-trisulfonatooxyheptatetracontan-17-yl) sulfate Traditional Name: tetrasodium [7-formyl-15,25-disulfato-1-(10-sulfatohexadecyl)hentriacontyl] sulfate Formula: C48H92Na4O17S4 MolecularWeight: 1161.45296

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CCCCCCCCCC(CCCCCCCC(CCCCCC(CCCCCCCCCC(CCCCCC)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C=O)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCCCC(CCCCCCCCCC(CCCCCCCC(CCCCCC(CCCCCCCCCC(CCCCCC)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C=O)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C48H96O17S4.4Na/c1-3-5-7-25-35-45(62-66(50,51)52)37-27-17-11-9-13-19-29-39-47(64-68(56,57)58)41-31-21-15-16-23-33-44(43-49)34-24-22-32-42-48(65-69(59,60)61)40-30-20-14-10-12-18-28-38-46(63-67(53,54)55)36-26-8-6-4-2;;;;/h43-48H,3-42H2,1-2H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;/q;4*+1/p-4