(4-methoxyphenyl)methyl (6R,7R)-7-[[(Z)-3-dimethoxyphosphoryl-2-[2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

Systemtic Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(Z)-3-dimethoxyphosphoryl-2-[2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide Openeye Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(Z)-3-dimethoxyphosphoryl-2-[2-(tritylamino)thiazol-4-yl]prop-2-enoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide CAS Name: (6R,7R)-7-[[(Z)-3-dimethoxyphosphoryl-1-oxo-2-[2-[(triphenylmethyl)amino]-4-thiazolyl]prop-2-enyl]amino]-3-[(1-methyl-1-pyrrolidin-1-iumyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (4-methoxyphenyl)methyl ester iodide IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(Z)-3-dimethoxyphosphoryl-2-[2-(tritylamino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide Traditional Name: (6R,7R)-7-[[(Z)-3-dimethoxyphosphoryl-2-[2-(tritylamino)thiazol-4-yl]acryloyl]amino]-8-keto-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid p-anisyl ester iodide Formula: C48H51IN5O8PS2 MolecularWeight: 1047.955471

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=CP(=O)(OC)OC)C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)SC2)C(=O)OCC8=CC=C(C=C8)OC.[I-]

Isomeric SMILES

C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=C\P(=O)(OC)OC)/C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)SC2)C(=O)OCC8=CC=C(C=C8)OC.[I-]

InChI

InChI=1S/C48H50N5O8PS2.HI/c1-53(26-14-15-27-53)28-34-31-63-45-41(44(55)52(45)42(34)46(56)61-29-33-22-24-38(58-2)25-23-33)50-43(54)39(30-62(57,59-3)60-4)40-32-64-47(49-40)51-48(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37;/h5-13,16-25,30,32,41,45H,14-15,26-29,31H2,1-4H3,(H-,49,50,51,54);1H/b39-30-;/t41-,45-;/m1./s1