(4-methoxyphenyl)methyl 3-[[4,6-bis(azanyl)-1-prop-2-enyl-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-prop-2-enyl-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 3-[(1-allyl-4,6-diamino-pyrimidin-1-ium-2-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-[[(4,6-diamino-1-prop-2-enyl-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-prop-2-enylpyrimidin-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: 3-[[(1-allyl-4,6-diamino-pyrimidin-1-ium-2-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: C55H58N9O8S3+ MolecularWeight: 1069.29952

Click to see the large picture

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+]7CC=C)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=NC(=CC(=[N+]7CC=C)N)N)C(=O)OCC8=CC=C(C=C8)OC

InChI

InChI=1S/C55H57N9O8S3/c1-8-28-63-42(57)29-41(56)59-52(63)75-32-35-31-73-48-44(47(66)64(48)45(35)49(67)70-30-34-24-26-39(69-7)27-25-34)60-46(65)43(62-72-54(5,6)50(68)71-53(2,3)4)40-33-74-51(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/h8-27,29,33,44,48H,1,28,30-32H2,2-7H3,(H5,56,57,58,60,61,65)/p+1/b62-43-