ChemSpider 2D Image | 2-{3,4-Bis[(6-deoxy-alpha-L-erythro-hexopyranosyl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-threo-hexopyranosiduronic acid | C33H38O20

2-{3,4-Bis[(6-deoxy-α-L-erythro-hexopyranosyl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl β-D-threo-hexopyranosiduronic acid

  • Molecular FormulaC33H38O20
  • Average mass754.643 Da
  • Monoisotopic mass754.195618 Da
  • ChemSpider ID24843713
  • defined stereocentres - 9 of 15 defined stereocentres


More details:






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

2-{3,4-Bis[(6-deoxy-α-L-erythro-hexopyranosyl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl β-D-threo-hexopyranosiduronic acid [ACD/IUPAC Name]
2-{3,4-Bis[(6-desoxy-α-L-erythro-hexopyranosyl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl-β-D-threo-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[3,4-bis[(6-deoxy-α-L-erythro-hexopyranosyl)oxy]phenyl]-7-(β-D-threo-hexopyranuronosyloxy)-5-hydroxy- [ACD/Index Name]
Acide β-D-thréo-hexopyranosiduronique de 2-{3,4-bis[(6-désoxy-α-L-érythro-hexopyranosyl)oxy]phényl}-5-hydroxy-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 1087.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.1±3.0 kJ/mol
Flash Point: 342.6±27.8 °C
Index of Refraction: 1.709
Molar Refractivity: 170.0±0.3 cm3
#H bond acceptors: 20
#H bond donors: 11
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -1.83
ACD/LogD (pH 5.5): -5.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 321 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 102.4±3.0 dyne/cm
Molar Volume: 435.5±3.0 cm3

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