7-(diphenylmethyl)-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]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-(diphenylmethyl)-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]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-benzhydryl-7-[[(2Z)-2-(2-tert-butoxy-1,1-dimethyl-2-oxo-ethoxy)imino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-(diphenylmethyl)-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]-3-[[(1-methyl-2-pyridin-1-iumyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-benzhydryl-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]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-benzhydryl-7-[[(2Z)-2-(2-tert-butoxy-2-keto-1,1-dimethyl-ethyl)oximino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-8-keto-3-[[(1-methylpyridin-1-ium-2-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C59H57N6O7S3+ MolecularWeight: 1058.31488

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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)NC5(C6N(C5=O)C(=C(CS6)CSC7=CC=CC=[N+]7C)C(=O)O)C(C8=CC=CC=C8)C9=CC=CC=C9

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)NC5(C6N(C5=O)C(=C(CS6)CSC7=CC=CC=[N+]7C)C(=O)O)C(C8=CC=CC=C8)C9=CC=CC=C9

InChI

InChI=1S/C59H56N6O7S3/c1-56(2,3)71-54(70)57(4,5)72-63-48(45-38-75-55(60-45)62-58(42-28-16-9-17-29-42,43-30-18-10-19-31-43)44-32-20-11-21-33-44)50(66)61-59(47(39-24-12-7-13-25-39)40-26-14-8-15-27-40)52(69)65-49(51(67)68)41(37-74-53(59)65)36-73-46-34-22-23-35-64(46)6/h7-35,38,47,53H,36-37H2,1-6H3,(H2-,60,61,62,66,67,68)/p+1/b63-48-