(4-methoxyphenyl)methyl 3-[(4-azanyl-1-methyl-5-phenyl-pyrimidin-1-ium-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-propan-2-yl]oxyimino-2-[2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride

Systemtic Name: (4-methoxyphenyl)methyl 3-[(4-azanyl-1-methyl-5-phenyl-pyrimidin-1-ium-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-propan-2-yl]oxyimino-2-[2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride Openeye Name: (4-methoxyphenyl)methyl 3-[(4-amino-1-methyl-5-phenyl-pyrimidin-1-ium-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-tert-butoxy-1,1-dimethyl-2-oxo-ethoxy)imino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride CAS Name: 3-[[(4-amino-1-methyl-5-phenyl-2-pyrimidin-1-iumyl)thio]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-1-oxo-2-[2-[(triphenylmethyl)amino]-4-thiazolyl]ethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (4-methoxyphenyl)methyl ester chloride IUPAC Name: (4-methoxyphenyl)methyl 3-[(4-amino-1-methyl-5-phenylpyrimidin-1-ium-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride Traditional Name: 3-[[(4-amino-1-methyl-5-phenyl-pyrimidin-1-ium-2-yl)thio]methyl]-7-[[(2Z)-2-(2-tert-butoxy-2-keto-1,1-dimethyl-ethyl)oximino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid p-anisyl ester chloride Formula: C59H59ClN8O8S3 MolecularWeight: 1139.79656

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C(C)(C)ON=C(C1=CSC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5C6N(C5=O)C(=C(CS6)CSC7=[N+](C=C(C(=N7)N)C8=CC=CC=C8)C)C(=O)OCC9=CC=C(C=C9)OC.[Cl-]

Isomeric SMILES

CC(C)(C)OC(=O)C(C)(C)O/N=C(/C1=CSC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)\C(=O)NC5C6N(C5=O)C(=C(CS6)CSC7=[N+](C=C(C(=N7)N)C8=CC=CC=C8)C)C(=O)OCC9=CC=C(C=C9)OC.[Cl-]

InChI

InChI=1S/C59H58N8O8S3.ClH/c1-57(2,3)74-54(71)58(4,5)75-65-46(45-36-77-55(61-45)64-59(40-22-14-9-15-23-40,41-24-16-10-17-25-41)42-26-18-11-19-27-42)50(68)62-47-51(69)67-48(53(70)73-33-37-28-30-43(72-7)31-29-37)39(34-76-52(47)67)35-78-56-63-49(60)44(32-66(56)6)38-20-12-8-13-21-38;/h8-32,36,47,52,60H,33-35H2,1-7H3,(H2,61,62,64,68);1H/b65-46-;