7-[[(2E)-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]-3-[(3-methyl-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 7-[[(2E)-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]-3-[(3-methyl-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-[[(2E)-2-(2-tert-butoxy-1,1-dimethyl-2-oxo-ethoxy)imino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-3-[(3-methyl-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-[[(2E)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-1-oxo-2-[2-[(triphenylmethyl)amino]-4-thiazolyl]ethyl]amino]-3-[[(3-methyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 7-[[(2E)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(3-methyl-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-[[(2E)-2-(2-tert-butoxy-2-keto-1,1-dimethyl-ethyl)oximino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-8-keto-3-[[(3-methyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C45H47N7O7S3 MolecularWeight: 894.09238

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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)CSN7C=CC[N+](=C7)C)C(=O)[O-]

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)CSN7C=CC[N+](=C7)C)C(=O)[O-]

InChI

InChI=1S/C45H47N7O7S3/c1-43(2,3)58-41(57)44(4,5)59-49-34(37(53)47-35-38(54)52-36(40(55)56)29(25-60-39(35)52)26-62-51-24-16-23-50(6)28-51)33-27-61-42(46-33)48-45(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32/h7-22,24,27-28,35,39H,23,25-26H2,1-6H3,(H2-,46,47,48,53,55,56)/b49-34+