ChemSpider 2D Image | (8beta,9beta)-6,8-Dimethyl-2-(2-methyl-3-buten-2-yl)ergolin-6-ium-9-yl acetate | C23H31N2O2

(8β,9β)-6,8-Dimethyl-2-(2-methyl-3-buten-2-yl)ergolin-6-ium-9-yl acetate

  • Molecular FormulaC23H31N2O2
  • Average mass367.504 Da
  • Monoisotopic mass367.238007 Da
  • ChemSpider ID28533136

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(8β,9β)-6,8-Dimethyl-2-(2-methyl-3-buten-2-yl)ergolin-6-ium-9-yl acetate [ACD/IUPAC Name]
(8β,9β)-6,8-Dimethyl-2-(2-methyl-3-buten-2-yl)ergolin-6-ium-9-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (8β,9β)-6,8-diméthyl-2-(2-méthyl-3-butén-2-yl)ergolin-6-ium-9-yle [French] [ACD/IUPAC Name]
Ergolin-9-ol, 2-(1,1-dimethyl-2-propen-1-yl)-6,8-dimethyl-, acetate (ester), conjugate monoacid, (8β,9β)- [ACD/Index Name]
(8β,9β)-6,8-dimethyl-2-(2-methylbut-3-en-2-yl)ergolin-6-ium-9-yl acetate
Fumigaclavine C
fumigaclavine C(1+)
  • Miscellaneous

    • Chemical Class:

      An ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine C; major species at pH 7.3. ChEBI CHEBI:67147

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

Density:
Boiling Point: 493.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.4±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 34.74
ACD/KOC (pH 5.5): 129.77
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1301.91
ACD/KOC (pH 7.4): 4863.93
Polar Surface Area: 47 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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