7-[[(2E)-2-methoxyimino-2-[2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]ethanoyl]amino]-3-[[1-(2-methoxy-2-oxidanylidene-1,1-diphenyl-ethyl)pyridin-1-ium-2-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide

Systemtic Name: 7-[[(2E)-2-methoxyimino-2-[2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]ethanoyl]amino]-3-[[1-(2-methoxy-2-oxidanylidene-1,1-diphenyl-ethyl)pyridin-1-ium-2-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide Openeye Name: 7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-3-[[1-(2-methoxy-2-oxo-1,1-diphenyl-ethyl)pyridin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide CAS Name: 7-[[(2E)-2-methoxyimino-1-oxo-2-[2-[(triphenylmethyl)amino]-4-thiazolyl]ethyl]amino]-3-[[[1-(2-methoxy-2-oxo-1,1-diphenylethyl)-2-pyridin-1-iumyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide IUPAC Name: 7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-(2-methoxy-2-oxo-1,1-diphenylethyl)pyridin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide Traditional Name: 8-keto-3-[[[1-(2-keto-2-methoxy-1,1-diphenyl-ethyl)pyridin-1-ium-2-yl]thio]methyl]-7-[[(2E)-2-methyloximino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide Formula: C53H44BrN6O7S3- MolecularWeight: 1053.05146

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)[N+]3=CC=CC=C3SCC4=C(N5C(C(C5=O)NC(=O)C(=NOC)C6=CSC(=N6)NC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)SC4)C(=O)[O-].[Br-]

Isomeric SMILES

COC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)[N+]3=CC=CC=C3SCC4=C(N5C(C(C5=O)NC(=O)/C(=N/OC)/C6=CSC(=N6)NC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)SC4)C(=O)[O-].[Br-]

InChI

InChI=1S/C53H44N6O7S3.BrH/c1-65-50(64)53(39-26-14-6-15-27-39,40-28-16-7-17-29-40)58-31-19-18-30-42(58)67-32-35-33-68-48-44(47(61)59(48)45(35)49(62)63)55-46(60)43(57-66-2)41-34-69-51(54-41)56-52(36-20-8-3-9-21-36,37-22-10-4-11-23-37)38-24-12-5-13-25-38;/h3-31,34,44,48H,32-33H2,1-2H3,(H2-,54,55,56,60,62,63);1H/p-1/b57-43+;