2-[5-acetamido-2,4-bis(oxidanyl)-6-oxidanylidene-1-sulfooxy-hexan-3-yl]oxy-4-oxidanyl-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium

Systemtic Name: 2-[5-acetamido-2,4-bis(oxidanyl)-6-oxidanylidene-1-sulfooxy-hexan-3-yl]oxy-4-oxidanyl-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium Openeye Name: 2-[3-acetamido-2-hydroxy-1-(1-hydroxy-2-sulfooxy-ethyl)-4-oxo-butoxy]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium CAS Name: 2-(5-acetamido-2,4-dihydroxy-6-oxo-1-sulfooxyhexan-3-yl)oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium IUPAC Name: 2-(5-acetamido-2,4-dihydroxy-6-oxo-1-sulfooxyhexan-3-yl)oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium Traditional Name: 2-[3-acetamido-2-hydroxy-1-(1-hydroxy-2-sulfoxy-ethyl)-4-keto-butoxy]-4-hydroxy-3-sulfoxy-3,4-dihydro-2H-pyran-6-carboxylic acid; sodium Formula: C14H21NNaO17S2 MolecularWeight: 562.43281

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(C=O)C(C(C(COS(=O)(=O)O)O)OC1C(C(C=C(O1)C(=O)O)O)OS(=O)(=O)O)O.[Na]

Isomeric SMILES

CC(=O)NC(C=O)C(C(C(COS(=O)(=O)O)O)OC1C(C(C=C(O1)C(=O)O)O)OS(=O)(=O)O)O.[Na]

InChI

InChI=1S/C14H21NO17S2.Na/c1-5(17)15-6(3-16)10(20)11(8(19)4-29-33(23,24)25)31-14-12(32-34(26,27)28)7(18)2-9(30-14)13(21)22;/h2-3,6-8,10-12,14,18-20H,4H2,1H3,(H,15,17)(H,21,22)(H,23,24,25)(H,26,27,28);