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calcium; magnesium; sodium; 3-acetamido-5-[ethanoyl(methyl)amino]-2,4,6-tris(iodanyl)benzoate; 3-acetamido-5-[ethanoyl(methyl)amino]-2,4,6-tris(iodanyl)benzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

calcium; magnesium; sodium; 3-acetamido-5-[ethanoyl(methyl)amino]-2,4,6-tris(iodanyl)benzoate; 3-acetamido-5-[ethanoyl(methyl)amino]-2,4,6-tris(iodanyl)benzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

Systemtic Name:calcium; magnesium; sodium; 3-acetamido-5-[ethanoyl(methyl)amino]-2,4,6-tris(iodanyl)benzoate; 3-acetamido-5-[ethanoyl(methyl)amino]-2,4,6-tris(iodanyl)benzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
Openeye Name:calcium; magnesium; sodium; 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-benzoate; 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-benzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CAS Name:calcium; magnesium; sodium; 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate; 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
IUPAC Name:calcium; magnesium; sodium; 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate; 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
Traditional Name:calcium; magnesium; sodium; 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-benzoate; 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-benzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
Formula: C79H78CaI18MgN13NaO29
MolecularWeight: 4045.18755
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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.CNCC(C(C(C(CO)O)O)O)O.[Na+].[Mg+2].[Ca+2]


Isomeric SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.[Na+].[Mg+2].[Ca+2]


InChI

InChI=1S/6C12H11I3N2O4.C7H17NO5.Ca.Mg.Na/c6*1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9;;;/h6*1-3H3,(H,16,18)(H,20,21);4-13H,2-3H2,1H3;;;/q;;;;;;;2*+2;+1/p-5/t;;;;;;4-,5+,6+,7+;;;/m......0.../s1


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