ChemSpider 2D Image | methyl (2S,3S,4S,5R,6S)-4,5-diacetoxy-6-[(2S,3R,4S,5R)-4,5-diacetoxy-2-[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxy-tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-3-methoxy-tetrahydropyran-2-carboxylate | C40H46O21

methyl (2S,3S,4S,5R,6S)-4,5-diacetoxy-6-[(2S,3R,4S,5R)-4,5-diacetoxy-2-[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxy-tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-3-methoxy-tetrahydropyran-2-carboxylate

  • Molecular FormulaC40H46O21
  • Average mass862.781 Da
  • Monoisotopic mass862.253174 Da
  • ChemSpider ID8685209

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

2,3-Di-O-acetyl-6-methyl-4-O-methyl-α-D-glucopyranuronosyl-(1->2)-3,4-di-O-acetyl-β-D-xylopyranosyl-(1->4)-2,3-di-O-benzoyl-β-D-xylopyranose [German] [ACD/IUPAC Name]
2,3-Di-O-acétyl-6-méthyl-4-O-méthyl-α-D-glucopyranuronosyl-(1->2)-3,4-di-O-acétyl-β-D-xylopyranosyl-(1->4)-2,3-di-O-benzoyl-β-D-xylopyranose [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 856.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.4±3.0 kJ/mol
Flash Point: 251.2±27.8 °C
Index of Refraction: 1.573
Molar Refractivity: 199.7±0.4 cm3
#H bond acceptors: 21
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2027.30
ACD/KOC (pH 5.5): 8103.80
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2027.15
ACD/KOC (pH 7.4): 8103.18
Polar Surface Area: 260 Å2
Polarizability: 79.2±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 606.0±5.0 cm3

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