(4-methoxyphenyl)methyl 3-[(7-azanyl-1,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-4-ium-5-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

Systemtic Name: (4-methoxyphenyl)methyl 3-[(7-azanyl-1,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-4-ium-5-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 Openeye Name: (4-methoxyphenyl)methyl 3-[(7-amino-1,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-4-ium-5-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 CAS Name: 3-[[(7-amino-1,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-4-ium-5-yl)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 IUPAC Name: (4-methoxyphenyl)methyl 3-[(7-amino-1,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-4-ium-5-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 Traditional Name: 3-[[(7-amino-1,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-4-ium-5-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 Formula: C55H57N10O8S3+ MolecularWeight: 1082.29828

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C([N+]2=C1N(C=N2)C)SCC3=C(N4C(C(C4=O)NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)C5=CSC(=N5)NC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)SC3)C(=O)OCC9=CC=C(C=C9)OC)N

Isomeric SMILES

CC1=C(N=C([N+]2=C1N(C=N2)C)SCC3=C(N4C(C(C4=O)NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)/C5=CSC(=N5)NC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)SC3)C(=O)OCC9=CC=C(C=C9)OC)N

InChI

InChI=1S/C55H56N10O8S3/c1-33-44(56)60-52(65-46(33)63(7)32-57-65)76-30-35-29-74-48-42(47(67)64(48)43(35)49(68)71-28-34-24-26-39(70-8)27-25-34)59-45(66)41(62-73-54(5,6)50(69)72-53(2,3)4)40-31-75-51(58-40)61-55(36-18-12-9-13-19-36,37-20-14-10-15-21-37)38-22-16-11-17-23-38/h9-27,31-32,42,48,56H,28-30H2,1-8H3,(H2,58,59,61,66)/p+1/b62-41-