ChemSpider 2D Image | (8xi,9xi,11alpha,13xi,14xi)-21-Hydroxy-3,20-dioxo-11,18-epoxypregn-4-en-18-yl beta-D-glucopyranosiduronic acid | C27H36O11

(8ξ,9ξ,11α,13ξ,14ξ)-21-Hydroxy-3,20-dioxo-11,18-epoxypregn-4-en-18-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC27H36O11
  • Average mass536.568 Da
  • Monoisotopic mass536.225769 Da
  • ChemSpider ID141209
  • defined stereocentres - 8 of 13 defined stereocentres


More details:






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

(8ξ,9ξ,11α,13ξ,14ξ)-21-Hydroxy-3,20-dioxo-11,18-epoxypregn-4-en-18-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(8ξ,9ξ,11α,13ξ,14ξ)-21-Hydroxy-3,20-dioxo-11,18-epoxypregn-4-en-18-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de (8ξ,9ξ,11α,13ξ,14ξ)-21-hydroxy-3,20-dioxo-11,18-époxyprégn-4-én-18-yle [French] [ACD/IUPAC Name]
Pregn-4-ene-3,20-dione, 11,18-epoxy-18-(β-D-glucopyranuronosyloxy)-21-hydroxy-, (8ξ,9ξ,11α,13ξ,14ξ)- [ACD/Index Name]
3604-86-2 [RN]
Aldosterone 18-glucuronide
Aldosterone-18-D-glucosiduronic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 807.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.7±6.0 kJ/mol
Flash Point: 270.0±27.8 °C
Index of Refraction: 1.641
Molar Refractivity: 127.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -1.68
ACD/LogD (pH 5.5): -4.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 180 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 77.8±5.0 dyne/cm
Molar Volume: 353.6±5.0 cm3

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