(4-methoxyphenyl)methyl 3-[[1,4-bis(azanyl)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-[[1,4-bis(azanyl)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-[(1,4-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-[[(1,4-diamino-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-[(1,4-diaminopyrimidin-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-[[(1,4-diaminopyrimidin-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: C52H54N9O8S3+ MolecularWeight: 1029.23566

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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=CC(=N7)N)N)C(=O)OCC8=CC=C(C=C8)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=[N+](C=CC(=N7)N)N)C(=O)OCC8=CC=C(C=C8)OC

InChI

InChI=1S/C52H53N9O8S3/c1-50(2,3)68-47(65)51(4,5)69-59-40(38-31-71-48(55-38)58-52(34-16-10-7-11-17-34,35-18-12-8-13-19-35)36-20-14-9-15-21-36)43(62)57-41-44(63)61-42(46(64)67-28-32-22-24-37(66-6)25-23-32)33(29-70-45(41)61)30-72-49-56-39(53)26-27-60(49)54/h7-27,31,41,45,53H,28-30,54H2,1-6H3,(H2,55,57,58,62)/p+1/b59-40-