ChemSpider 2D Image | (8beta,9beta)-9-Hydroxy-6,8-dimethylergolin-6-ium | C16H21N2O


  • Molecular FormulaC16H21N2O
  • Average mass257.350 Da
  • Monoisotopic mass257.164825 Da
  • ChemSpider ID28533135
  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(8β,9β)-9-Hydroxy-6,8-dimethylergolin-6-ium [German] [ACD/IUPAC Name]
(8β,9β)-9-Hydroxy-6,8-dimethylergolin-6-ium [ACD/IUPAC Name]
(8β,9β)-9-Hydroxy-6,8-diméthylergolin-6-ium [French] [ACD/IUPAC Name]
Ergolin-9-ol, 6,8-dimethyl-, conjugate monoacid, (8β,9β)- [ACD/Index Name]
fumigaclavine B
fumigaclavine B(1+)
  • Miscellaneous
    • Chemical Class:

      An ammonium ion obtained by the protonation of the tertiary amino group of the fumigaclavine B; major species pH 7.3. ChEBI CHEBI:67146

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Boiling Point: 481.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 244.8±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.40
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 22.83
ACD/KOC (pH 7.4): 246.31
Polar Surface Area: 40 Å2
Surface Tension:
Molar Volume:

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