ChemSpider 2D Image | (16alpha,17beta)-3,17-Dihydroxyestra-1(10),2,4-trien-16-yl beta-D-glucopyranosiduronate | C24H31O9

(16α,17β)-3,17-Dihydroxyestra-1(10),2,4-trien-16-yl β-D-glucopyranosiduronate

  • Molecular FormulaC24H31O9
  • Average mass463.498 Da
  • Monoisotopic mass463.197357 Da
  • ChemSpider ID76962889

  • Charge - Charge

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(16α,17β)-3,17-Dihydroxyestra-1(10),2,4-trien-16-yl β-D-glucopyranosiduronate [ACD/IUPAC Name]
(16α,17β)-3,17-Dihydroxyestra-1(10),2,4-trien-16-yl-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (16α,17β)-3,17-dihydroxyestra-1(10),2,4-trien-16-yl, ion(1-) [ACD/Index Name]
16α,17β-estriol 16-O-(β-D-glucuronate)
16α,17β-estriol 16-O-(β-D-glucuronide)(1-)
3,17β-dihydroxyestra-1,3,5(10)-trien-16α-yl β-D-glucopyranosiduronate
estriol 16-O-(β-D-glucuronide)(1-)
  • Miscellaneous

    • Chemical Class:

      A steroid glucuronide anion that is the conjugate base of estriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid funct; ion; major species at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:136650
      A steroid glucuronide anion that is the conjugate base of estriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. ChEBI CHEBI:136650

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

Density:
Boiling Point: 738.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 253.5±26.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -2.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability:
Surface Tension:
Molar Volume:

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