β-N,N',N''-Triacetylchitotriose

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Properties Simple | Detailed

Formula C24H41N3O16
IUPAC Name n-[(2r,3r,4r,5s,6r)-5-[(2s,3r,4r,5s,6r)-3-acetamido-5-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
Molecular Mass 627.593 g·mol−1
Heat of Formation -3047.6 ± 16.7 kJ·mol−1
Dipole Moment 4.63 ± 1.08 D
Volume 701.57 Å 3
Surface Area 549.44 Å 2
HOMO Energy -9.52 ± 0.55 eV
LUMO Energy 0.84 ± eV
Point Group Symmetry C1
Synonyms
  • chitotriose
  • cto
  • n-[(2s,3r,4r,5s,6r)-5-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2r,3s,4r,5r,6r)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
  • n-[(2s,3r,4r,5s,6r)-5-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2r,3s,4r,5r,6r)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide
  • n-[(2s,3r,4r,5s,6r)-5-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[(2r,3s,4r,5r,6r)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
  • n-[(2s,3r,4r,5s,6r)-5-[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2-[(2r,3s,4r,5r,6r)-5-acetamido-4,6-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-4-hydroxy-6-methylol-tetrahydropyran-3-yl]acetamide
  • n-[(2s,3r,4r,5s,6r)-5-[[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-[[(2r,3s,4r,5r,6r)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]-4-hydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl]acetamide
  • nag-(1-4)nag-(1-4)nag
  • nag-(4-1)nag-(4-1)nag
  • triacetylchitotriose
InChIKey WZZVUHWLNMNWLW-VFCSDQTKSA-N
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