tetrasodium [(3E)-2-oxidanylidene-18,30-disulfonatooxy-32-(8-sulfonatooxynonyl)-1-oxacyclodotriacont-3-en-16-yl] sulfate

Systemtic Name: tetrasodium [(3E)-2-oxidanylidene-18,30-disulfonatooxy-32-(8-sulfonatooxynonyl)-1-oxacyclodotriacont-3-en-16-yl] sulfate Openeye Name: tetrasodium [1-methyl-8-[(30E)-32-oxo-4,16,18-trisulfonatooxy-1-oxacyclodotriacont-30-en-2-yl]octyl] sulfate CAS Name: tetrasodium [(3E)-2-oxo-18,30-disulfonatooxy-32-(8-sulfonatooxynonyl)-1-oxacyclodotriacont-3-en-16-yl] sulfate IUPAC Name: tetrasodium [(3E)-2-oxo-18,30-disulfonatooxy-32-(8-sulfonatooxynonyl)-1-oxacyclodotriacont-3-en-16-yl] sulfate Traditional Name: tetrasodium [(3E)-2-keto-18,30-disulfato-32-(8-sulfatononyl)-1-oxacyclodotriacont-3-en-16-yl] sulfate Formula: C40H72Na4O18S4 MolecularWeight: 1061.20796

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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(CCCCCCCCCCC/C=C/C(=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/p-4/b32-26+;;;;