(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-[[1-[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanylidene-ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: (6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-[[1-[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanylidene-ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-3-[[1-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: (6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyimino-1-oxoethyl]amino]-3-[[[1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-4-pyridin-1-iumyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-2-keto-1,1-dimethyl-ethyl)oximino-acetyl]amino]-3-[[[1-[2-(3,4-dihydroxyphenyl)-2-keto-ethyl]pyridin-1-ium-4-yl]thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C30H29N6O10S3+ MolecularWeight: 729.78046

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CC=[N+](C=C4)CC(=O)C5=CC(=C(C=C5)O)O)C(=O)O

Isomeric SMILES

CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=CC=[N+](C=C4)CC(=O)C5=CC(=C(C=C5)O)O)C(=O)O

InChI

InChI=1S/C30H28N6O10S3/c1-30(2,28(44)45)46-34-21(17-13-49-29(31)32-17)24(40)33-22-25(41)36-23(27(42)43)15(12-48-26(22)36)11-47-16-5-7-35(8-6-16)10-20(39)14-3-4-18(37)19(38)9-14/h3-9,13,22,26H,10-12H2,1-2H3,(H6-,31,32,33,34,37,38,39,40,42,43,44,45)/p+1/t22-,26-/m1/s1