ChemSpider 2D Image | [5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranoside | C21H31NO14

[5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyl 2-O-β-D-glucopyranuronosyl-β-D-glucopyranoside

  • Molecular FormulaC21H31NO14
  • Average mass521.469 Da
  • Monoisotopic mass521.174438 Da
  • ChemSpider ID170552

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

[5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyl 2-O-β-D-glucopyranuronosyl-β-D-glucopyranoside [ACD/IUPAC Name]
[5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyl-2-O-β-D-glucopyranuronosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-O-β-D-Glucopyranuronosyl-β-D-glucopyranoside de [5-hydroxy-4-(méthoxyméthyl)-6-méthyl-3-pyridinyl]méthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, [5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyl 2-O-β-D-glucopyranuronosyl- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
142628-28-2 [RN]
3-Hydroxy-5-hydroxymethyl-4-methoxymethyl-2-methylpyridine-5'-O-β-glucuronopyranosyl(1-2)β-glucopyranoside
Julibrine I
β-D-Glucopyranoside, (5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl)methyl 2-O-β-D-glucopyranuronosyl-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 875.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.3±3.0 kJ/mol
Flash Point: 483.3±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 115.4±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -2.06
ACD/LogD (pH 5.5): -5.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 238 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 98.2±5.0 dyne/cm
Molar Volume: 317.2±5.0 cm3

Click to predict properties on the Chemicalize site


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