2-Acetamido-2-Deoxy-β-D-Glucopyranosyl-(1->3)-[2-Amino-2-Deoxy-β-D-Glucopyranosyl-(1->4)]-2-Acetamido-2-Deoxy-D-Glucose

Molecule SVG Image

Properties Simple | Detailed

Formula C22H39N3O15
IUPAC Name n-[(2r,3r,4r,5s,6r)-2-[(1r,2r,3r)-1-[(1r)-1-acetamido-2-oxo-ethyl]-2-[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-butoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
Molecular Mass 585.556 g·mol−1
Heat of Formation -2748.7 ± 16.7 kJ·mol−1
Dipole Moment 10.91 ± 1.08 D
Volume 656.31 Å 3
Surface Area 501.7 Å 2
HOMO Energy -9.67 ± 0.55 eV
LUMO Energy 0.20 ± eV
Point Group Symmetry C1
Synonyms
  • 2-amino-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranoside
  • glcn-glcnac-glcnac (chito)
  • n-[(2r,3r,4r,5s,6r)-2-[(1r,2r,3r)-1-[(1r)-1-acetamido-2-keto-ethyl]-2-[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-butoxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide
  • n-[(2r,3r,4r,5s,6r)-2-[(1r,2r,3r)-1-[(1r)-1-acetamido-2-oxo-ethyl]-2-[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-butoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
  • n-[(2r,3r,4r,5s,6r)-2-[(1r,2r,3r)-1-[(1r)-1-acetamido-2-oxoethyl]-2-[[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-3,4-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl]acetamide
  • n-[(2r,3r,4r,5s,6r)-2-[(2r,3r,4r,5r)-2-acetamido-4-[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxo-hexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide
  • n-[(2r,3r,4r,5s,6r)-2-[(2r,3r,4r,5r)-2-acetamido-4-[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CAS Number(s)
  • 138430-53-2
InChIKey QJKNXGWUJQHJMA-URGUNTPUSA-N
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