(2R)-2-{[6-O-(β-D-Glucopyranosyl)-β-D-Glucopyranosyl]Oxy}-2-Methylbutanenitrile

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Properties Simple | Detailed

Formula C17H29NO11
IUPAC Name (2r)-2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-butanenitrile
Molecular Mass 423.412 g·mol−1
Heat of Formation -1978.9 ± 16.7 kJ·mol−1
Dipole Moment 1.40 ± 1.08 D
Volume 480.17 Å 3
Surface Area 392.14 Å 2
HOMO Energy -10.21 ± 0.55 eV
LUMO Energy 0.83 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-((6-o-beta-d-glucopyranosyl-beta-d-glucopyranosyl)oxy)-2-methylbutanenitrile
  • (2r)-2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-butanenitrile
  • (2r)-2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile
  • (2r)-2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-butanenitrile
  • (2r)-2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-butyronitrile
  • (2r)-2-methyl-2-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]butanenitrile
  • butanenitrile, 2-((6-o-beta-d-glucopyranosyl-beta-d-glucopyranosyl)oxy)-2-methyl-, (r)-
  • neolinustatin
CAS Number(s)
  • 72229-42-6
InChIKey WOSYVGNDRYBQCQ-BARGLTKPSA-N
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