ChemSpider 2D Image | Estriol 3-sulfate 16-glucuronide | C24H32O12S

Estriol 3-sulfate 16-glucuronide

  • Molecular FormulaC24H32O12S
  • Average mass544.569 Da
  • Monoisotopic mass544.161438 Da
  • ChemSpider ID133283
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






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

(16α,17β)-17-Hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl D-glucopyranosiduronic acid [ACD/IUPAC Name]
(16α,17β)-17-Hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide D-glucopyranosiduronique de (16α,17β)-17-hydroxy-3-(sulfooxy)estra-1,3,5(10)-trién-16-yle [French] [ACD/IUPAC Name]
D-Glucopyranosiduronic acid, (16α,17β)-17-hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl [ACD/Index Name]
Estriol 3-sulfate 16-glucuronide
(16α,17β)-17-hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-β-D-Glucopyranosiduronic acid
(16α,17β)-17-hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-β-δ-Glucopyranosiduronic acid
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid
13974-44-2 [RN]
4661-65-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.677
Molar Refractivity: 125.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 0.36
ACD/LogD (pH 5.5): -5.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 91.4±5.0 dyne/cm
Molar Volume: 332.2±5.0 cm3

Click to predict properties on the Chemicalize site





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