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

Systemtic Name: tetrasodium (23-carboxy-7,31,41-trisulfonatooxy-heptatetracontan-17-yl) sulfate Openeye Name: tetrasodium [7-carboxy-15,25-disulfonatooxy-1-(10-sulfonatooxyhexadecyl)hentriacontyl] sulfate CAS Name: tetrasodium (23-carboxy-7,31,41-trisulfonatooxyheptatetracontan-17-yl) sulfate IUPAC Name: tetrasodium (23-carboxy-7,31,41-trisulfonatooxyheptatetracontan-17-yl) sulfate Traditional Name: tetrasodium [7-carboxy-15,25-disulfato-1-(10-sulfatohexadecyl)hentriacontyl] sulfate Formula: C48H92Na4O18S4 MolecularWeight: 1177.45236

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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)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)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C48H96O18S4.4Na/c1-3-5-7-25-35-44(63-67(51,52)53)37-27-17-11-9-13-19-29-39-46(65-69(57,58)59)41-31-21-15-16-23-33-43(48(49)50)34-24-22-32-42-47(66-70(60,61)62)40-30-20-14-10-12-18-28-38-45(64-68(54,55)56)36-26-8-6-4-2;;;;/h43-47H,3-42H2,1-2H3,(H,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4