ChemSpider 2D Image | (3alpha,16alpha,21alpha,22beta)-28-Acetoxy-16,22,24-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl beta-D-glucopyranosiduronic acid | C43H66O14

(3α,16α,21α,22β)-28-Acetoxy-16,22,24-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 ID84393748

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(3α,16α,21α,22β)-28-Acetoxy-16,22,24-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3α,16α,21α,22β)-28-Acetoxy-16,22,24-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-, (3α,16α,21α,22β)-28-(acetyloxy)-3-(β-D-glucopyranuronosyloxy)-16,22,24-trihydroxyolean-12-en-21-yl ester, (2E)- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de (3α,16α,21α,22β)-28-acétoxy-16,22,24-trihydroxy-21-{[(2E)-2-méthyl-2-butenoyl]oxy}oléan-12-én-3-yle [French] [ACD/IUPAC Name]
122168-40-5 [RN]
gymnemic acid I

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

Density: 1.3±0.1 g/cm3
Boiling Point: 872.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.0±6.0 kJ/mol
Flash Point: 252.8±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: 4.74
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 3.03
ACD/KOC (pH 5.5): 12.20
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.55
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

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