ChemSpider 2D Image | (17alpha)-3-Hydroxyestra-1(10),2,4-trien-17-yl beta-D-glucopyranosiduronate | C24H31O8

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

  • Molecular FormulaC24H31O8
  • Average mass447.499 Da
  • Monoisotopic mass447.202454 Da
  • ChemSpider ID76962888

  • Charge - Charge

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

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

    • Chemical Class:

      A steroid glucuronide anion that is the conjugate base of 17alpha-estradiol 7-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. ChEBI CHEBI:136642
      A steroid glucuronide anion that is the conjugate base of 17alpha-estradiol 7-O-(beta-D-glucuronide) arising from deprotonation of; the carboxylic acid function; major species at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:136642

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

Density:
Boiling Point: 696.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 239.3±25.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.11
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability:
Surface Tension:
Molar Volume:

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