(4-methoxyphenyl)methyl 3-[[4,6-bis(azanyl)-1-(4-hydroxyphenyl)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

Systemtic Name: (4-methoxyphenyl)methyl 3-[[4,6-bis(azanyl)-1-(4-hydroxyphenyl)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 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-(4-hydroxyphenyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-[[[4,6-diamino-1-(4-hydroxyphenyl)-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 IUPAC Name: (4-methoxyphenyl)methyl 3-[[4,6-diamino-1-(4-hydroxyphenyl)pyrimidin-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 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-(4-hydroxyphenyl)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 Formula: C58H58N9O9S3+ MolecularWeight: 1121.33102

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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+]7C8=CC=C(C=C8)O)N)N)C(=O)OCC9=CC=C(C=C9)OC

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+]7C8=CC=C(C=C8)O)N)N)C(=O)OCC9=CC=C(C=C9)OC

InChI

InChI=1S/C58H57N9O9S3/c1-56(2,3)75-53(72)57(4,5)76-65-46(43-34-78-54(61-43)64-58(37-16-10-7-11-17-37,38-18-12-8-13-19-38)39-20-14-9-15-21-39)49(69)63-47-50(70)67-48(52(71)74-31-35-22-28-42(73-6)29-23-35)36(32-77-51(47)67)33-79-55-62-44(59)30-45(60)66(55)40-24-26-41(68)27-25-40/h7-30,34,47,51H,31-33H2,1-6H3,(H6,59,60,61,63,64,68,69)/p+1/b65-46-