sodium (6R,7R)-3-(acetyloxymethyl)-7-[(3-methoxy-2-nitro-phenyl)carbonylamino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: sodium (6R,7R)-3-(acetyloxymethyl)-7-[(3-methoxy-2-nitro-phenyl)carbonylamino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: sodium (6R,7R)-3-(acetoxymethyl)-7-[(3-methoxy-2-nitro-benzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: sodium (6R,7R)-3-(acetyloxymethyl)-7-[[(3-methoxy-2-nitrophenyl)-oxomethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: sodium (6R,7R)-3-(acetyloxymethyl)-7-[(3-methoxy-2-nitrobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: sodium (6R,7R)-3-(acetoxymethyl)-8-keto-7-[(3-methoxy-2-nitro-benzoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C18H16N3NaO9S MolecularWeight: 473.38911

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C3=C(C(=CC=C3)OC)[N+](=O)[O-])SC1)C(=O)[O-].[Na+]

Isomeric SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C3=C(C(=CC=C3)OC)[N+](=O)[O-])SC1)C(=O)[O-].[Na+]

InChI

InChI=1S/C18H17N3O9S.Na/c1-8(22)30-6-9-7-31-17-12(16(24)20(17)13(9)18(25)26)19-15(23)10-4-3-5-11(29-2)14(10)21(27)28;/h3-5,12,17H,6-7H2,1-2H3,(H,19,23)(H,25,26);/q;+1/p-1/t12-,17-;/m1./s1