ChemSpider 2D Image | 2-Methoxy-17-oxoestra-1(10),2,4-trien-3-yl beta-D-glucopyranosiduronate | C25H31O9

2-Methoxy-17-oxoestra-1(10),2,4-trien-3-yl β-D-glucopyranosiduronate

  • Molecular FormulaC25H31O9
  • Average mass475.509 Da
  • Monoisotopic mass475.197357 Da
  • ChemSpider ID76962952

  • Charge - Charge

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2-Methoxy-17-oxoestra-1(10),2,4-trien-3-yl β-D-glucopyranosiduronate [ACD/IUPAC Name]
2-Methoxy-17-oxoestra-1(10),2,4-trien-3-yl-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
Estra-1(10),2,4-trien-17-one, 3-(β-D-glucopyranuronosyloxy)-2-methoxy-, ion(1-) [ACD/Index Name]
2-MeOE1 3G(1-)
2-methoxy-17-oxoestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronate
2-methoxyestrone 3-glucuronide(1-)
2-methoxyestrone 3-O-(β-D-glucuronate)
2-methoxyestrone 3-O-glucuronide(1-)
2-methoxyestrone 3-β-D-glucuronide(1-)
2-methoxyestrone 3-β-glucuronide(1-)
  • Miscellaneous

    • Chemical Class:

      A steroid glucuronide anion that is the conjugate base of 2-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic ac; id function; major species at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:136971
      A steroid glucuronide anion that is the conjugate base of 2-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. ChEBI CHEBI:136971

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

Density:
Boiling Point: 710.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 241.5±26.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): -2.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability:
Surface Tension:
Molar Volume:

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