(2S)-2-[(Z)-[2-[[(6R,7R)-3-[(4-azanyl-1-methyl-pyrimidin-1-ium-2-yl)sulfanylmethyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-ethylidene]amino]oxy-2-[3,4-bis(oxidanyl)phenyl]ethanoic acid

Systemtic Name: (2S)-2-[(Z)-[2-[[(6R,7R)-3-[(4-azanyl-1-methyl-pyrimidin-1-ium-2-yl)sulfanylmethyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-ethylidene]amino]oxy-2-[3,4-bis(oxidanyl)phenyl]ethanoic acid Openeye Name: (2S)-2-[(Z)-[2-[[(6R,7R)-3-[(4-amino-1-methyl-pyrimidin-1-ium-2-yl)sulfanylmethyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-aminothiazol-4-yl)-2-oxo-ethylidene]amino]oxy-2-(3,4-dihydroxyphenyl)acetic acid CAS Name: (2S)-2-[(Z)-[2-[[(6R,7R)-3-[[(4-amino-1-methyl-2-pyrimidin-1-iumyl)thio]methyl]-2-[(4-methoxyphenyl)methoxy-oxomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-4-thiazolyl)-2-oxoethylidene]amino]oxy-2-(3,4-dihydroxyphenyl)acetic acid IUPAC Name: (2S)-2-[(Z)-[2-[[(6R,7R)-3-[(4-amino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-(3,4-dihydroxyphenyl)acetic acid Traditional Name: (2S)-2-[(Z)-[2-[[(6R,7R)-3-[[(4-amino-1-methyl-pyrimidin-1-ium-2-yl)thio]methyl]-8-keto-2-p-anisyloxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-aminothiazol-4-yl)-2-keto-ethylidene]amino]oxy-2-(3,4-dihydroxyphenyl)acetic acid Formula: C34H33N8O10S3+ MolecularWeight: 809.86842

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(N=C(C=C1)N)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC(C4=CC(=C(C=C4)O)O)C(=O)O)C5=CSC(=N5)N)SC2)C(=O)OCC6=CC=C(C=C6)OC

Isomeric SMILES

C[N+]1=C(N=C(C=C1)N)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\O[C@@H](C4=CC(=C(C=C4)O)O)C(=O)O)/C5=CSC(=N5)N)SC2)C(=O)OCC6=CC=C(C=C6)OC

InChI

InChI=1S/C34H32N8O10S3/c1-41-10-9-23(35)38-34(41)55-14-18-13-53-30-25(29(46)42(30)26(18)32(49)51-12-16-3-6-19(50-2)7-4-16)39-28(45)24(20-15-54-33(36)37-20)40-52-27(31(47)48)17-5-8-21(43)22(44)11-17/h3-11,15,25,27,30,35H,12-14H2,1-2H3,(H6,36,37,39,40,43,44,45,47,48)/p+1/t25-,27+,30-/m1/s1