(6S,7S)-7-{[(2E)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-{[(2-Carboxy-2-Propanyl)Oxy]Imino}Acetyl]Amino}-3-[(5,6-Dihydroxy-2-Methyl-1,3-Dihydro-2H-Isoindolium-2-Yl)Methyl]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

Molecule SVG Image

Properties Simple | Detailed

Formula C26H29N6O9S2+
IUPAC Name (6s,7s)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-3-[(5,6-dihydroxy-2-methyl-isoindolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 633.673 g·mol−1
Heat of Formation -837.6 ± 16.7 kJ·mol−1
Dipole Moment 14.80 ± 1.08 D
Volume 690.55 Å 3
Surface Area 544.93 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy -1.22 ± eV
Point Group Symmetry C1
Synonyms
  • (6s,7s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxo-propan-2-yl)oxyimino-ethanoyl]amino]-3-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6s,7s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6s,7s)-7-[[(2e)-2-(2-amino-4-thiazolyl)-2-(2-hydroxy-1,1-dimethyl-2-oxoethoxy)imino-1-oxoethyl]amino]-3-[(5,6-dihydroxy-2-methyl-2-isoindolin-2-iumyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6s,7s)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-3-[(5,6-dihydroxy-2-methyl-isoindolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6s,7s)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-2-keto-1,1-dimethyl-ethoxy)imino-acetyl]amino]-3-[(5,6-dihydroxy-2-methyl-isoindolin-2-ium-2-yl)methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • 1h-isoindolium, 2-((7-(((2-amino-4-thiazolyl)((1-carboxy-1-methylethoxy)imino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-2,3-dihydro-5,6-dihydroxy-2-methyl-, hydroxide, inner salt, (6r-(6alpha,7beta(z)))-
  • 7-(2-(2-aminothiazol-4-yl)-2-(1- carboxy-1-methylethoxyimino)acetamido)-3-(5,6-dihydroxy-2-methyl-2-isoindolium)methyl-3-cephem-4-carboxylate
  • bo 1236
  • bo-1236
  • l 658310
  • l-658,310
CAS Number(s)
  • 105358-77-8
InChIKey QDBUMQXESHMJDI-AVRDEDQJSA-N
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