ChemSpider 2D Image | O2-methyl O4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2S,6aS,9R)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate | C48H76O21

O2-methyl O4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2S,6aS,9R)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate

  • Molecular FormulaC48H76O21
  • Average mass989.104 Da
  • Monoisotopic mass988.487915 Da
  • ChemSpider ID8164133

  • defined stereocentres - 17 of 25 defined stereocentres

More details:

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

1-O-[(5ξ,8ξ,9ξ,10ξ,17ξ,18ξ)-3-{[4-O-(β-D-Glucopyranosyl)-α-L-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-28,30-dioxoolean-12-en-28-yl]-β-L-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(5ξ,8ξ,9ξ,10ξ,17ξ,18ξ)-3-{[4-O-(β-D-Glucopyranosyl)-α-L-xylopyranosyl]oxy}-2,23-dihydroxy-30-méthoxy-28,30-dioxooléan-12-én-28-yl]-β-L-glucopyranose [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1042.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 172.7±6.0 kJ/mol
Flash Point: 295.3±27.8 °C
Index of Refraction: 1.635
Molar Refractivity: 238.1±0.4 cm3
#H bond acceptors: 21
#H bond donors: 12
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.76
ACD/KOC (pH 5.5): 121.79
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.76
ACD/KOC (pH 7.4): 121.79
Polar Surface Area: 342 Å2
Polarizability: 94.4±0.5 10-24cm3
Surface Tension: 81.2±5.0 dyne/cm
Molar Volume: 665.2±5.0 cm3

Click to predict properties on the Chemicalize site


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