ChemSpider 2D Image | acalyphin | C14H20N2O9

acalyphin

  • Molecular FormulaC14H20N2O9
  • Average mass360.317 Da
  • Monoisotopic mass360.116882 Da
  • ChemSpider ID26163763

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,3R)-3-(β-D-Glucopyranosyloxy)-2-hydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
(2S,3R)-3-(β-D-Glucopyranosyloxy)-2-hydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
(2S,3R)-3-(β-D-Glucopyranosyloxy)-2-hydroxy-4-méthoxy-1-méthyl-6-oxo-1,2,3,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
(5R,6S)-3-(β-D-Glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile
3-Pyridinecarbonitrile, 3-(β-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-, (2S,3R)- [ACD/Index Name]
81861-72-5 [RN]
acalyphin
(2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile
3-(β-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile
3-(β-D-glucopyranosyloxy)-2-hydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile
  • Miscellaneous

    • Chemical Class:

      A member of the class of tetrahydropyridines that is 2,3-dihydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile having a <stereo>beta</stereo>-<stereo>D</stereo>-glucosyl residue attached at position 3 via a glycosidic bond. ChEBI CHEBI:2372
      A member of the class of tetrahydropyridines that is 2,3-dihydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile having a beta-D-glucosyl residue attached at position 3 via a glyc osidic bond. ChEBI CHEBI:2372
      A member of the class of tetrahydropyridines that is 2,3-dihydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile having a beta-D-glucosyl residue; attached at position 3 via a gl ycosidic bond. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2372

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 765.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.1±6.0 kJ/mol
Flash Point: 416.5±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 79.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -2.63
ACD/LogD (pH 5.5): -2.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 91.5±5.0 dyne/cm
Molar Volume: 222.0±5.0 cm3

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