ChemSpider 2D Image | Fumigaclavine C | C23H30N2O2

Fumigaclavine C

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID28184662

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(8S,9S)-fumigaclavine C
(8β,9β)-6,8-Dimethyl-2-(2-methyl-3-buten-2-yl)ergolin-9-yl acetate [ACD/IUPAC Name]
(8β,9β)-6,8-Dimethyl-2-(2-methyl-3-buten-2-yl)ergolin-9-yl-acetat [German] [ACD/IUPAC Name]
62867-47-4 [RN]
Acétate de (8β,9β)-6,8-diméthyl-2-(2-méthyl-3-butén-2-yl)ergolin-9-yle [French] [ACD/IUPAC Name]
Ergolin-9-ol, 2-(1,1-dimethyl-2-propen-1-yl)-6,8-dimethyl-, acetate (ester), (8β,9β)- [ACD/Index Name]
Fumigaclavine C
(8β,9β)-6,8-dimethyl-2-(2-methylbut-3-en-2-yl)ergolin-9-yl acetate
  • Miscellaneous

    • Chemical Class:

      An ergot alkaloid produced by the fungus <ital>Aspergillus fumigatus</ital> that is ergoline which is substituted by a 2-methylbut-3-en-2-yl group at position 2, methyl groups at the 6 and 8<stereo>be ta</stereo> positions, and by an acetoxy group at the 9<stereo>beta</stereo> position. ChEBI CHEBI:64673
      An ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by a 2-methylbut-3-en-2-yl group at position 2, methyl groups at the 6 and 8be; ta positions, and b y an acetoxy group at the 9beta position. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64673
      An ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by a 2-methylbut-3-en-2-yl group at position 2, methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. ChEBI CHEBI:64673

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

Density: 1.2±0.1 g/cm3
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: 1.603
Molar Refractivity: 109.0±0.4 cm3
#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: 45 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 317.6±5.0 cm3

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