(2R,5S,10R,13S,16R)-16-{[(1R,2S,3R,4R,5R)-4-Acetamido-2-{[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-Yl]Oxy}-6,8-Dioxabicyclo[3.2.1]Oct-3-Yl]Oxy}-5-[(4R)-4-Amino-4-Carboxybutyl]-10-Carboxy-2,13-Dimethyl-4,7,12,15-Tetraoxo-3,6,11,14-Tetraazaheptadecan-1-Oic Acid

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Properties Simple | Detailed

Formula C37H59N7O20
IUPAC Name (2r,6s)-6-[[(4r)-4-[[(2s)-2-[[(2r)-2-[[(1r,2s,3r,4r,5r)-4-acetamido-2-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]-2-amino-7-[[(1r)-1-carboxyethyl]amino]-7-oxo-heptanoic acid
Molecular Mass 921.899 g·mol−1
Heat of Formation -3829.9 ± 16.7 kJ·mol−1
Dipole Moment 6.29 ± 1.08 D
Volume 1084.13 Å 3
Surface Area 866.16 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy 0.32 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,6s)-6-[[(4r)-4-[[(2s)-2-[[(2r)-2-[[(1r,2s,3r,4r,5r)-4-acetamido-2-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-2-amino-7-[[(2r)-1-hydroxy-1-oxo-propan-2-yl]amino]-7-oxo-heptanoic acid
  • (2r,6s)-6-[[(4r)-4-[[(2s)-2-[[(2r)-2-[[(1r,2s,3r,4r,5r)-4-acetamido-2-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-2-amino-7-[[(2r)-1-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid
  • (2r,6s)-6-[[(4r)-4-[[(2s)-2-[[(2r)-2-[[(1r,2s,3r,4r,5r)-4-acetamido-2-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-2-amino-7-[[(1r)-2-hydroxy-1-methyl-2-oxo-ethyl]amino]-7-oxo-heptanoic acid
  • (2r,6s)-6-[[(4r)-4-[[(2s)-2-[[(2r)-2-[[(1r,2s,3r,4r,5r)-4-acetamido-2-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-2-amino-7-[[(1r)-2-hydroxy-2-keto-1-methyl-ethyl]amino]-7-keto-enanthic acid
  • (2r,6s)-6-[[(4r)-4-[[(2s)-2-[[(2r)-2-[[(1r,2s,3r,4r,5r)-4-acetamido-2-[[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-2-amino-7-[[(1r)-2-hydroxy-1-methyl-2-oxoethyl]amino]-7-oxoheptanoic acid
  • 2-acetamido-2-deoxy-beta-d-glucopyranose(beta1-4)-2-acetamido-1,6-anhydro-3-o-[(r)-1-carboxyethyl]-2-deoxy-beta-d-glucopyranose-l-alanyl-gamma-d-glutamyl-meso-diaminopimelyl-d-alanine
  • d-alanine, n-(n-acetyl-4-o-(2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl)-1,6-anhydro-beta-muramoyl)-l-alanyl-d-gamma-glutamyl)-(6r)-6-carboxy-l-lysyl-
  • glcnac(beta1-4)-murnac(1,6-anhydro)-l-ala-gamma-d-glu-meso-a2pm-d-ala
  • mld
  • n-(n-acetyl-4-o-(2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl)-1,6-anhydro-beta-muramoyl)-l-alanyl-d-gamma-glutamyl-(6r)-6-carboxy-l-lysyl-d-alanine
  • n-[(2r)-2-{[(1r,2s,3r,4r,5r)-4-acetamido-2-(2-acetamido-2-deoxy-beta-d-glucopyranosyloxy)-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoyl]-l-alanyl-n-[(1s,5r)-5-amino-5-carboxy-1-{[(1r)-1-carboxyethyl]carbamoyl}pentyl]-d-glutamine
  • tat-bp
  • tracheal cytotoxin, bordetella pertussis
CAS Number(s)
  • 94102-64-4
InChIKey UPFMKPIBAIPLHT-RSJSDIDPSA-N
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