ChemSpider 2D Image | (3alpha,5alpha,9xi)-3,11,17-Trihydroxy-20-oxopregnan-21-yl beta-D-glucopyranosiduronic acid | C27H42O11

(3α,5α,9ξ)-3,11,17-Trihydroxy-20-oxopregnan-21-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC27H42O11
  • Average mass542.616 Da
  • Monoisotopic mass542.272705 Da
  • ChemSpider ID57546334

  • defined stereocentres - 12 of 14 defined stereocentres

More details:

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

(3α,5α,9ξ)-3,11,17-Trihydroxy-20-oxopregnan-21-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3α,5α,9ξ)-3,11,17-Trihydroxy-20-oxopregnan-21-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de (3α,5α,9ξ)-3,11,17-trihydroxy-20-oxoprégnan-21-yle [French] [ACD/IUPAC Name]
Pregnan-20-one, 21-(β-D-glucopyranuronosyloxy)-3,11,17-trihydroxy-, (3α,5α,9ξ)- [ACD/Index Name]
131061-62-6 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 794.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.6±6.0 kJ/mol
Flash Point: 261.7±26.4 °C
Index of Refraction: 1.624
Molar Refractivity: 131.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -3.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 77.2±5.0 dyne/cm
Molar Volume: 371.4±5.0 cm3

Click to predict properties on the Chemicalize site


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