ChemSpider 2D Image | (3S)-3-({[(1S,3R,4R,5R)-3-Acetoxy-1,4,5-trihydroxycyclohexyl]carbonyl}oxy)-5-({(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxy-5-methoxyphenyl]-2-propen-1-yl}oxy)-3-methyl-5-oxopentanoic acid | C31H42O19

(3S)-3-({[(1S,3R,4R,5R)-3-Acetoxy-1,4,5-trihydroxycyclohexyl]carbonyl}oxy)-5-({(2E)-3-[4-(β-D-glucopyranosyloxy)-3-hydroxy-5-methoxyphenyl]-2-propen-1-yl}oxy)-3-methyl-5-oxopentanoic acid

  • Molecular FormulaC31H42O19
  • Average mass718.654 Da
  • Monoisotopic mass718.232056 Da
  • ChemSpider ID8804012

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3S)-3-({[(1S,3R,4R,5R)-3-Acetoxy-1,4,5-trihydroxycyclohexyl]carbonyl}oxy)-5-({(2E)-3-[4-(β-D-glucopyranosyloxy)-3-hydroxy-5-methoxyphenyl]-2-propen-1-yl}oxy)-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
(3S)-3-({[(1S,3R,4R,5R)-3-Acetoxy-1,4,5-trihydroxycyclohexyl]carbonyl}oxy)-5-({(2E)-3-[4-(β-D-glucopyranosyloxy)-3-hydroxy-5-methoxyphenyl]-2-propen-1-yl}oxy)-3-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-({[(1S,3R,4R,5R)-3-acétoxy-1,4,5-trihydroxycyclohexyl]carbonyl}oxy)-5-({(2E)-3-[4-(β-D-glucopyranosyloxy)-3-hydroxy-5-méthoxyphényl]-2-propén-1-yl}oxy)-3-méthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-[[[(1S,3R,4R,5R)-3-(acetyloxy)-1,4,5-trihydroxycyclohexyl]carbonyl]oxy]-3-methyl-, mono[(2E)-3-[4-(β-D-glucopyranosyloxy)-3-hydroxy-5-methoxyphenyl]-2-propen-1-yl] ester, (3S)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 920.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.2±3.0 kJ/mol
Flash Point: 287.8±27.8 °C
Index of Refraction: 1.635
Molar Refractivity: 162.9±0.4 cm3
#H bond acceptors: 19
#H bond donors: 9
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -2.14
ACD/LogD (pH 5.5): -3.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 306 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 89.9±5.0 dyne/cm
Molar Volume: 454.9±5.0 cm3

Click to predict properties on the Chemicalize site


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