ChemSpider 2D Image | (5xi,9xi,16alpha,18alpha,21alpha,22beta)-16-Acetoxy-22,23,28-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl beta-D-glucopyranosiduronic acid | C43H66O14

(5ξ,9ξ,16α,18α,21α,22β)-16-Acetoxy-22,23,28-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC43H66O14
  • Average mass806.976 Da
  • Monoisotopic mass806.445251 Da
  • ChemSpider ID4946308

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 17 defined stereocentres

More details:

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

(5ξ,9ξ,16α,18α,21α,22β)-16-Acetoxy-22,23,28-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(5ξ,9ξ,16α,18α,21α,22β)-16-Acetoxy-22,23,28-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (5ξ,9ξ,16α,18α,21α,22β)-16-(acetyloxy)-3-(β-D-glucopyranuronosyloxy)-22,23,28-trihydroxyolean-12-en-21-yl ester, (2E)- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de (5ξ,9ξ,16α,18α,21α,22β)-16-acétoxy-22,23,28-trihydroxy-21-{[(2E)-2-méthyl-2-butenoyl]oxy}oléan-12-én-3-yle [French] [ACD/IUPAC Name]
174232-51-0 [RN]
Gymnemoside b
β-D-Glucopyranosiduronic acid, (3β,4α,16β,21β(E),22α)-16-(acetyloxy)-22,23,28-trihydroxy-21-((2-methyl-1-oxo-2-butenyl)oxy)olean-12-en-3-yl
β-D-Glucopyranosiduronic acid, (3β,4α,16β,21β,22α)-16-(acetyloxy)-22,23,28-trihydroxy-21-(((2E)-2-methyl-1-oxo-2-butenyl)oxy)olean-12-en-3-yl

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

Density: 1.3±0.1 g/cm3
Boiling Point: 864.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.7±6.0 kJ/mol
Flash Point: 250.1±27.8 °C
Index of Refraction: 1.596
Molar Refractivity: 206.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 2.19
ACD/KOC (pH 5.5): 9.65
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
Polar Surface Area: 230 Å2
Polarizability: 81.7±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 605.5±5.0 cm3

Click to predict properties on the Chemicalize site


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