ChemSpider 2D Image | (13xi,16alpha,17beta)-16,17-Dihydroxyestra-1(10),2,4-trien-3-yl D-glucopyranosiduronic acid | C24H32O9

(13ξ,16α,17β)-16,17-Dihydroxyestra-1(10),2,4-trien-3-yl D-glucopyranosiduronic acid

  • Molecular FormulaC24H32O9
  • Average mass464.505 Da
  • Monoisotopic mass464.204620 Da
  • ChemSpider ID58816970
  • defined stereocentres - 9 of 11 defined stereocentres


More details:






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

(13ξ,16α,17β)-16,17-Dihydroxyestra-1(10),2,4-trien-3-yl D-glucopyranosiduronic acid [ACD/IUPAC Name]
(13ξ,16α,17β)-16,17-Dihydroxyestra-1(10),2,4-trien-3-yl-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide D-glucopyranosiduronique de (13ξ,16α,17β)-16,17-dihydroxyestra-1(10),2,4-trién-3-yle [French] [ACD/IUPAC Name]
D-Glucopyranosiduronic acid, (13ξ,16α,17β)-16,17-dihydroxyestra-1(10),2,4-trien-3-yl [ACD/Index Name]
28808-07-3 [RN]
Estriol glucuronide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 722.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 247.7±26.4 °C
Index of Refraction: 1.657
Molar Refractivity: 114.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -2.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 78.0±3.0 dyne/cm
Molar Volume: 312.0±3.0 cm3

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