(1S,8R)-8-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-4-[(E)-3-[(1R,5S)-8-methyl-3-oxidanyl-8-azoniabicyclo[3.2.1]octan-8-yl]prop-1-enyl]-7-oxidanylidene-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylate

Systemtic Name: (1S,8R)-8-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-4-[(E)-3-[(1R,5S)-8-methyl-3-oxidanyl-8-azoniabicyclo[3.2.1]octan-8-yl]prop-1-enyl]-7-oxidanylidene-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylate Openeye Name: (1S,8R)-8-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-4-[(E)-3-[(1R,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]prop-1-enyl]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylate CAS Name: (1S,8R)-8-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-4-[(E)-3-[(1R,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]prop-1-enyl]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylate IUPAC Name: (1S,8R)-8-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-[(E)-3-[(1R,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]prop-1-enyl]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylate Traditional Name: (1S,8R)-8-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-4-[(E)-3-[(1R,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]prop-1-enyl]-7-keto-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylate Formula: C25H31N5O6S2 MolecularWeight: 561.67354

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C2CCC1CC(C2)O)CC=CC3=C(C4C(C(C4=O)NC(=O)C(=NOC)C5=CSC(=N5)N)SC3)C(=O)[O-]

Isomeric SMILES

C[N+]1([C@@H]2CC[C@H]1CC(C2)O)C/C=C/C3=C(C4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\OC)/C5=CSC(=N5)N)SC3)C(=O)[O-]

InChI

InChI=1S/C25H31N5O6S2/c1-30(13-5-6-14(30)9-15(31)8-13)7-3-4-12-10-37-22-18(17(12)24(34)35)21(32)20(22)28-23(33)19(29-36-2)16-11-38-25(26)27-16/h3-4,11,13-15,18,20,22,31H,5-10H2,1-2H3,(H3-,26,27,28,33,34,35)/b4-3+,29-19-/t13-,14+,15?,18?,20-,22+,30?/m1/s1