ChemSpider 2D Image | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (4aR,5R,6aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate | C47H76O18

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (4aR,5R,6aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

  • Molecular FormulaC47H76O18
  • Average mass929.096 Da
  • Monoisotopic mass928.503174 Da
  • ChemSpider ID8947471

  • defined stereocentres - 21 of 23 defined stereocentres

More details:

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

1-O-[(3β,5ξ,16α,18ξ)-3-{[3-O-(β-D-Glucopyranosyl)-α-L-arabinopyranosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,5ξ,16α,18ξ)-3-{[3-O-(β-D-Glucopyranosyl)-α-L-arabinopyranosyl]oxy}-16-hydroxy-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [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: 997.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.9±6.0 kJ/mol
Flash Point: 284.5±27.8 °C
Index of Refraction: 1.626
Molar Refractivity: 230.1±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.71
ACD/KOC (pH 5.5): 1348.78
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.71
ACD/KOC (pH 7.4): 1348.77
Polar Surface Area: 295 Å2
Polarizability: 91.2±0.5 10-24cm3
Surface Tension: 75.4±5.0 dyne/cm
Molar Volume: 649.7±5.0 cm3

Click to predict properties on the Chemicalize site


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