tetrasodium [2-oxidanylidene-18,30-disulfooxy-32-(8-sulfooxynonyl)-1-oxacyclodotriacont-3-en-16-yl] hydrogen sulfate

Systemtic Name: tetrasodium [2-oxidanylidene-18,30-disulfooxy-32-(8-sulfooxynonyl)-1-oxacyclodotriacont-3-en-16-yl] hydrogen sulfate Openeye Name: tetrasodium [1-methyl-8-(32-oxo-4,16,18-trisulfooxy-1-oxacyclodotriacont-30-en-2-yl)octyl] hydrogen sulfate CAS Name: tetrasodium sulfuric acid [2-oxo-18,30-disulfooxy-32-(8-sulfooxynonyl)-1-oxacyclodotriacont-3-en-16-yl] ester IUPAC Name: tetrasodium [2-oxo-18,30-disulfooxy-32-(8-sulfooxynonyl)-1-oxacyclodotriacont-3-en-16-yl] hydrogen sulfate Traditional Name: tetrasodium sulfuric acid [2-keto-18,30-disulfoxy-32-(8-sulfoxynonyl)-1-oxacyclodotriacont-3-en-16-yl] ester Formula: C40H76Na4O18S4+4 MolecularWeight: 1065.23972

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCCCCCC1CC(CCCCCCCCCCCC(CC(CCCCCCCCCCCC=CC(=O)O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CC(CCCCCCCC1CC(CCCCCCCCCCCC(CC(CCCCCCCCCCCC=CC(=O)O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C40H76O18S4.4Na/c1-35(55-59(42,43)44)27-21-15-14-19-22-28-36-33-37(56-60(45,46)47)29-23-16-11-7-5-8-12-18-25-31-39(58-62(51,52)53)34-38(57-61(48,49)50)30-24-17-10-6-3-2-4-9-13-20-26-32-40(41)54-36;;;;/h26,32,35-39H,2-25,27-31,33-34H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;/q;4*+1