sodium [(2R,3R,4R,5R,6R)-2-methoxy-3-(4-nitrophenyl)carbonyloxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] 4-nitrobenzoate

Systemtic Name: sodium [(2R,3R,4R,5R,6R)-2-methoxy-3-(4-nitrophenyl)carbonyloxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] 4-nitrobenzoate Openeye Name: sodium [(2R,3R,4R,5R,6R)-2-methoxy-3-(4-nitrobenzoyl)oxy-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] 4-nitrobenzoate CAS Name: sodium 4-nitrobenzoic acid [(2R,3R,4R,5R,6R)-2-methoxy-3-[(4-nitrophenyl)-oxomethoxy]-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl] ester IUPAC Name: sodium [(2R,3R,4R,5R,6R)-2-methoxy-3-(4-nitrobenzoyl)oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] 4-nitrobenzoate Traditional Name: sodium 4-nitrobenzoic acid [(2R,3R,4R,5R,6R)-2-methoxy-3-(4-nitrobenzoyl)oxy-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl] ester Formula: C21H20N2NaO18S2+ MolecularWeight: 675.50587

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Descriptors Computed from Structure

Canonical SMILES:

COC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)[N+](=O)[O-].[Na+]

Isomeric SMILES

CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)[N+](=O)[O-].[Na+]

InChI

InChI=1S/C21H20N2O18S2.Na/c1-36-21-18(40-20(25)12-4-8-14(9-5-12)23(28)29)17(39-19(24)11-2-6-13(7-3-11)22(26)27)16(41-43(33,34)35)15(38-21)10-37-42(30,31)32;/h2-9,15-18,21H,10H2,1H3,(H,30,31,32)(H,33,34,35);/q;+1/t15-,16-,17+,18-,21-;/m1./s1