ChemSpider 2D Image | (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[10-(hydroxymethyl)-17-(1-hydroxy-5-methyl-4-hexen-1-yl)-4,4,8,14-tetramethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy }tetrahydro-2H-pyran-3-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol | C41H70O13

(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[10-(hydroxymethyl)-17-(1-hydroxy-5-methyl-4-hexen-1-yl)-4,4,8,14-tetramethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy }tetrahydro-2H-pyran-3-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

  • Molecular FormulaC41H70O13
  • Average mass770.987 Da
  • Monoisotopic mass770.481628 Da
  • ChemSpider ID10142402

  • defined stereocentres - 10 of 19 defined stereocentres

More details:

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

(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[10-(hydroxymethyl)-17-(1-hydroxy-5-methyl-4-hexen-1-yl)-4,4,8,14-tetramethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy }tetrahydro-2H-pyran-3-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[10-(hydroxymethyl)-17-(1-hydroxy-5-methyl-4-hexen-1-yl)-4,4,8,14-tetramethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy }tetrahydro-2H-pyran-3-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol [German] [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxyméthyl)-2-{[10-(hydroxyméthyl)-17-(1-hydroxy-5-méthyl-4-hexén-1-yl)-4,4,8,14-tétraméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-3-yl]oxy }tétrahydro-2H-pyran-3-yl]oxy}-6-(hydroxyméthyl)tétrahydro-2H-pyrane-3,4,5-triol [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 10-(hydroxymethyl)-17-(1-hydroxy-5-methyl-4-hexen-1-yl)-4,4,8,14-tetramethylgonan-3-yl 2-O-β-D-glucopyranosyl- [ACD/Index Name]
Gypenoside XXXI

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

Density: 1.3±0.1 g/cm3
Boiling Point: 886.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.4±6.0 kJ/mol
Flash Point: 490.1±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 199.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.20
ACD/KOC (pH 5.5): 1701.25
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.20
ACD/KOC (pH 7.4): 1701.25
Polar Surface Area: 219 Å2
Polarizability: 79.2±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 586.3±5.0 cm3

Click to predict properties on the Chemicalize site


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