ChemSpider 2D Image | (17alpha)-17-Acetoxyestra-1,3,5(10)-trien-3-yl methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranosiduronate | C33H42O12

(17α)-17-Acetoxyestra-1,3,5(10)-trien-3-yl methyl 2,3,4-tri-O-acetyl-β-D-glucopyranosiduronate

  • Molecular FormulaC33H42O12
  • Average mass630.679 Da
  • Monoisotopic mass630.267639 Da
  • ChemSpider ID35467014

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(17α)-17-Acetoxyestra-1,3,5(10)-trien-3-yl methyl 2,3,4-tri-O-acetyl-β-D-glucopyranosiduronate [ACD/IUPAC Name]
(17α)-17-Acetoxyestra-1,3,5(10)-trien-3-yl-methyl-2,3,4-tri-O-acetyl-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (17α)-17-(acetyloxy)estra-1,3,5(10)-trien-3-yl, methyl ester, triacetate [ACD/Index Name]
(17α)-17-(Acetyloxy)estra-1,3,5(10)-trien-3-yl methyl 2,3,4-tri-O-acetyl-β-D-glucopyranosiduronate
17?-Acetyl-estradiol 3-(Tri-O-acetyl-?-D-glucuronic Acid Methyl Ester)
17β-Acetyl-estradiol 3-(Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester)
59495-70-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 663.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 273.2±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 156.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9573.45
ACD/KOC (pH 5.5): 24617.20
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9573.45
ACD/KOC (pH 7.4): 24617.20
Polar Surface Area: 150 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 484.8±5.0 cm3

Click to predict properties on the Chemicalize site


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