ChemSpider 2D Image | 4-[(5R,5aR,8aR,9S)-9-({(4xi)-4,6-O-[(1R)-Ethylidene]-beta-D-xylo-hexopyranosyl}oxy)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]-2,6-dimethoxyphenyl beta-D-glucopyranosi duronic acid | C35H40O19

4-[(5R,5aR,8aR,9S)-9-({(4ξ)-4,6-O-[(1R)-Ethylidene]-β-D-xylo-hexopyranosyl}oxy)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]-2,6-dimethoxyphenyl β-D-glucopyranosi duronic acid

  • Molecular FormulaC35H40O19
  • Average mass764.681 Da
  • Monoisotopic mass764.216370 Da
  • ChemSpider ID68648209

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

4-[(5R,5aR,8aR,9S)-9-({(4ξ)-4,6-O-[(1R)-Ethyliden]-β-D-xylo-hexopyranosyl}oxy)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]-2,6-dimethoxyphenyl-β-D-glucopyranosid uronsäure [German] [ACD/IUPAC Name]
4-[(5R,5aR,8aR,9S)-9-({(4ξ)-4,6-O-[(1R)-Ethylidene]-β-D-xylo-hexopyranosyl}oxy)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]-2,6-dimethoxyphenyl β-D-glucopyranosi duronic acid [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 4-[(5R,5aR,8aR,9S)-9-({(4ξ)-4,6-O-[(1R)-éthylidène]-β-D-xylo-hexopyranosyl}oxy)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-5-yl]-2, 6-diméthoxyphényle [French] [ACD/IUPAC Name]
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[[(4ξ)-4,6-O-[(1R)-ethylidene]-β-D-xylo-hexopyranosyl]oxy]-5-[4-(β-D-glucopyranuronosyloxy)-3,5-dimethoxyphenyl]-5,8,8a,9-tetrahydro-, (5R ,5aR,8aR,9S)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 989.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.1±3.0 kJ/mol
Flash Point: 310.5±27.8 °C
Index of Refraction: 1.683
Molar Refractivity: 173.9±0.4 cm3
#H bond acceptors: 19
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -2.30
ACD/LogD (pH 5.5): -4.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 257 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 91.0±5.0 dyne/cm
Molar Volume: 458.8±5.0 cm3

Click to predict properties on the Chemicalize site


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