ChemSpider 2D Image | (8S,9S)-fumigaclavine D | C21H28N2O

(8S,9S)-fumigaclavine D

  • Molecular FormulaC21H28N2O
  • Average mass324.460 Da
  • Monoisotopic mass324.220154 Da
  • ChemSpider ID24629019

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(8S,9S)-fumigaclavine D
6,8-Dimethyl-2-(2-methyl-3-buten-2-yl)ergolin-9-ol [German] [ACD/IUPAC Name]
6,8-Dimethyl-2-(2-methyl-3-buten-2-yl)ergolin-9-ol [ACD/IUPAC Name]
6,8-Diméthyl-2-(2-méthyl-3-butén-2-yl)ergolin-9-ol [French] [ACD/IUPAC Name]
9-deacetyl fumigaclavine C
Ergolin-9-ol, 2-(1,1-dimethyl-2-propen-1-yl)-6,8-dimethyl- [ACD/Index Name]
9-deacetylfumigaclavine C
deacetylfumigaclavine C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 504.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 259.0±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 7.22
ACD/KOC (pH 5.5): 36.90
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 325.43
ACD/KOC (pH 7.4): 1662.46
Polar Surface Area: 39 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 289.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement