ChemSpider 2D Image | methyl (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-2-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylate | C48H78O17

methyl (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-2-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylate

  • Molecular FormulaC48H78O17
  • Average mass927.123 Da
  • Monoisotopic mass926.523926 Da
  • ChemSpider ID8255038
  • defined stereocentres - 23 of 23 defined stereocentres


More details:






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

(2β,3β,18α)-2,28-Dihydroxyolean-12-en-3-yl-methyl-6-desoxy-α-L-mannopyranosyl-(1->4)-β-D-xylopyranosyl-(1->2)-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 956.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.9±6.0 kJ/mol
Flash Point: 269.9±27.8 °C
Index of Refraction: 1.605
Molar Refractivity: 233.4±0.4 cm3
#H bond acceptors: 17
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7813.98
ACD/KOC (pH 5.5): 21273.10
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7813.92
ACD/KOC (pH 7.4): 21272.96
Polar Surface Area: 264 Å2
Polarizability: 92.5±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 677.3±5.0 cm3

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