ChemSpider 2D Image | (3beta,5alpha,8xi,9xi,14xi,20S)-3,21-Dihydroxypregnan-20-yl (5xi)-D-xylo-hexopyranosiduronic acid | C27H44O9

(3β,5α,8ξ,9ξ,14ξ,20S)-3,21-Dihydroxypregnan-20-yl (5ξ)-D-xylo-hexopyranosiduronic acid

  • Molecular FormulaC27H44O9
  • Average mass512.633 Da
  • Monoisotopic mass512.298523 Da
  • ChemSpider ID8111841

  • defined stereocentres - 9 of 14 defined stereocentres

More details:

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

(3β,5α,8ξ,9ξ,14ξ,20S)-3,21-Dihydroxypregnan-20-yl (5ξ)-D-xylo-hexopyranosiduronic acid [ACD/IUPAC Name]
(3β,5α,8ξ,9ξ,14ξ,20S)-3,21-Dihydroxypregnan-20-yl-(5ξ)-D-xylo-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide (5ξ)-D-xylo-hexopyranosiduronique de (3β,5α,8ξ,9ξ,14ξ,20S)-3,21-dihydroxyprégnan-20-yle [French] [ACD/IUPAC Name]
D-xylo-Hexopyranosiduronic acid, (3β,5α,8ξ,9ξ,14ξ,20S)-3,21-dihydroxypregnan-20-yl, (5ξ)- [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: 719.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.1±6.0 kJ/mol
Flash Point: 235.9±26.4 °C
Index of Refraction: 1.601
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 377.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement