3-[(E)-2-(3,4-diacetyloxyphenyl)ethenyl]-7-[[(2E)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethoxy]imino-2-[2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[(E)-2-(3,4-diacetyloxyphenyl)ethenyl]-7-[[(2E)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethoxy]imino-2-[2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-(2-tert-butoxy-2-oxo-ethoxy)imino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-3-[(E)-2-(3,4-diacetoxyphenyl)vinyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[(E)-2-(3,4-diacetyloxyphenyl)ethenyl]-7-[[(2E)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-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 IUPAC Name: 3-[(E)-2-(3,4-diacetyloxyphenyl)ethenyl]-7-[[(2E)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2E)-2-(2-tert-butoxy-2-keto-ethyl)oximino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-3-[(E)-2-(3,4-diacetoxyphenyl)vinyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C49H45N5O11S2 MolecularWeight: 944.0385

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=C(C=C(C=C1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOCC(=O)OC(C)(C)C)C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)SC2)C(=O)O)OC(=O)C

Isomeric SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C2=C(N3C(C(C3=O)NC(=O)/C(=N/OCC(=O)OC(C)(C)C)/C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)SC2)C(=O)O)OC(=O)C

InChI

InChI=1S/C49H45N5O11S2/c1-29(55)63-37-24-22-31(25-38(37)64-30(2)56)21-23-32-27-66-45-41(44(59)54(45)42(32)46(60)61)51-43(58)40(53-62-26-39(57)65-48(3,4)5)36-28-67-47(50-36)52-49(33-15-9-6-10-16-33,34-17-11-7-12-18-34)35-19-13-8-14-20-35/h6-25,28,41,45H,26-27H2,1-5H3,(H,50,52)(H,51,58)(H,60,61)/b23-21+,53-40+