(4-methoxyphenyl)methyl 3-[[4,6-bis(azanyl)-1-cyclopropyl-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-[[4,6-bis(azanyl)-1-cyclopropyl-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 7-[[(2Z)-2-(2-tert-butoxy-1,1-dimethyl-2-oxo-ethoxy)imino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-3-[(4,6-diamino-1-cyclopropyl-pyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride CAS Name: 3-[[(4,6-diamino-1-cyclopropyl-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-[(4,6-diamino-1-cyclopropylpyrimidin-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: 7-[[(2Z)-2-(2-tert-butoxy-2-keto-1,1-dimethyl-ethyl)oximino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-3-[[(4,6-diamino-1-cyclopropyl-pyrimidin-1-ium-2-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid p-anisyl ester chloride Formula: C55H58ClN9O8S3 MolecularWeight: 1104.75252

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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=NC(=CC(=[N+]7C8CC8)N)N)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=NC(=CC(=[N+]7C8CC8)N)N)C(=O)OCC9=CC=C(C=C9)OC.[Cl-]

InChI

InChI=1S/C55H57N9O8S3.ClH/c1-53(2,3)71-50(68)54(4,5)72-62-43(40-32-74-51(58-40)61-55(35-16-10-7-11-17-35,36-18-12-8-13-19-36)37-20-14-9-15-21-37)46(65)60-44-47(66)64-45(49(67)70-29-33-22-26-39(69-6)27-23-33)34(30-73-48(44)64)31-75-52-59-41(56)28-42(57)63(52)38-24-25-38;/h7-23,26-28,32,38,44,48H,24-25,29-31H2,1-6H3,(H5,56,57,58,60,61,65);1H/b62-43-;