ChemSpider 2D Image | 1-C-[(8xi,9xi,11alpha,14xi,20S)-11,17,20,21-Tetrahydroxypregnan-3-yl]-beta-D-allopyranuronic acid | C27H44O11

1-C-[(8ξ,9ξ,11α,14ξ,20S)-11,17,20,21-Tetrahydroxypregnan-3-yl]-β-D-allopyranuronic acid

  • Molecular FormulaC27H44O11
  • Average mass544.632 Da
  • Monoisotopic mass544.288391 Da
  • ChemSpider ID118866

  • defined stereocentres - 10 of 15 defined stereocentres

More details:

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

1-C-[(8ξ,9ξ,11α,14ξ,20S)-11,17,20,21-Tetrahydroxypregnan-3-yl]-β-D-allopyranuronic acid [ACD/IUPAC Name]
1-C-[(8ξ,9ξ,11α,14ξ,20S)-11,17,20,21-Tetrahydroxypregnan-3-yl]-β-D-allopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-C-[(8ξ,9ξ,11α,14ξ,20S)-11,17,20,21-tétrahydroxyprégnan-3-yl]-β-D-allopyranuronique [French] [ACD/IUPAC Name]
β-D-Allopyranuronic acid, 1-C-[(8ξ,9ξ,11α,14ξ,20S)-11,17,20,21-tetrahydroxypregnan-3-yl]- [ACD/Index Name]
20α-Cortol-3-glucuronide
20β-Cortol-3-glucuronide
85071-10-9 [RN]
Cortol-3-glucuronide
β-D-Glucopyranosiduronic acid, (3α,5β,11β,20S)-11,17,20,21-tetrahydroxypregnan-3-yl, (2S-(1(R*(R*)),2α,3aβ,7aβ))-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 785.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.2±6.0 kJ/mol
Flash Point: 257.7±26.4 °C
Index of Refraction: 1.640
Molar Refractivity: 132.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 1.82
ACD/LogD (pH 5.5): -2.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 208 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 82.4±3.0 dyne/cm
Molar Volume: 366.9±3.0 cm3

Click to predict properties on the Chemicalize site


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