ChemSpider 2D Image | Tangshenoside I | C29H42O18

Tangshenoside I

  • Molecular FormulaC29H42O18
  • Average mass678.633 Da
  • Monoisotopic mass678.237122 Da
  • ChemSpider ID4945396

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

3-(β-D-Glucopyranosyloxy)-5-({(2E)-3-[4-(β-D-glucopyranosyloxy)-3,5-dimethoxyphenyl]-2-propen-1-yl}oxy)-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
3-(β-D-Glucopyranosyloxy)-5-({(2E)-3-[4-(β-D-glucopyranosyloxy)-3,5-dimethoxyphenyl]-2-propen-1-yl}oxy)-3-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 3-(β-D-glucopyranosyloxy)-5-({(2E)-3-[4-(β-D-glucopyranosyloxy)-3,5-diméthoxyphényl]-2-propén-1-yl}oxy)-3-méthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-(β-D-glucopyranosyloxy)-3-methyl-, mono[(2E)-3-[4-(β-D-glucopyranosyloxy)-3,5-dimethoxyphenyl]-2-propen-1-yl] ester [ACD/Index Name]
Tangshenoside I [Wiki]
117278-74-7 [RN]
β-D-Glucopyranoside, 4-(3-(4-carboxy-3-(β-D-glucopyranosyloxy)-3-methyl-1-oxobutoxy)-1-propenyl)-2,6-dimethoxyphenyl, (S-(E))-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 993.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.8±3.0 kJ/mol
Flash Point: 316.4±27.8 °C
Index of Refraction: 1.630
Molar Refractivity: 155.1±0.4 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -3.11
ACD/LogD (pH 5.5): -4.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 281 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 86.5±5.0 dyne/cm
Molar Volume: 436.2±5.0 cm3

Click to predict properties on the Chemicalize site


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