ChemSpider 2D Image | (3beta,5xi,9xi)-19,23,28-Trihydroxy-28-oxours-12-en-3-yl beta-D-glucopyranosiduronic acid | C36H56O11

(3β,5ξ,9ξ)-19,23,28-Trihydroxy-28-oxours-12-en-3-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC36H56O11
  • Average mass664.823 Da
  • Monoisotopic mass664.382263 Da
  • ChemSpider ID84487504

  • defined stereocentres - 14 of 16 defined stereocentres

More details:

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

(3β,5ξ,9ξ)-19,23,28-Trihydroxy-28-oxours-12-en-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ)-19,23,28-Trihydroxy-28-oxours-12-en-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de (3β,5ξ,9ξ)-19,23,28-trihydroxy-28-oxours-12-én-3-yle [French] [ACD/IUPAC Name]
Urs-12-en-28-oic acid, 3-(β-D-glucopyranuronosyloxy)-19,23-dihydroxy-, (3β,5ξ,9ξ)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 816.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.2±6.0 kJ/mol
Flash Point: 250.3±27.8 °C
Index of Refraction: 1.611
Molar Refractivity: 170.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.67
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 67.5±5.0 dyne/cm
Molar Volume: 490.7±5.0 cm3

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