ChemSpider 2D Image | (8S,9S)-fumigaclavine B | C16H20N2O

(8S,9S)-fumigaclavine B

  • Molecular FormulaC16H20N2O
  • Average mass256.343 Da
  • Monoisotopic mass256.157562 Da
  • ChemSpider ID28533139

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(8S,9S)-fumigaclavine B
(8β,9β)-6,8-Dimethylergolin-9-ol [German] [ACD/IUPAC Name]
(8β,9β)-6,8-Dimethylergolin-9-ol [ACD/IUPAC Name]
(8β,9β)-6,8-Diméthylergolin-9-ol [French] [ACD/IUPAC Name]
Ergolin-9-ol, 6,8-dimethyl-, (8β,9β)- [ACD/Index Name]
6879-93-2 [RN]
fumigaclavine B
  • Miscellaneous

    • Chemical Class:

      An ergot alkaloid produced by the fungus <ital>Aspergillus fumigatus</ital> that consists of ergoline substituted by two methyl groups at the 6 and 8<stereo>beta</stereo> positions, and by a hydroxy g roup at the 9<stereo>beta</stereo> position. ChEBI CHEBI:67156
      An ergot alkaloid produced by the fungus Aspergillus fumigatus that consists of ergoline substituted by two methyl groups at the 6 and 8beta positions, and by a hydroxy g; roup at the 9beta position. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67156
      An ergot alkaloid produced by the fungus Aspergillus fumigatus that consists of ergoline substituted by two methyl groups at the 6 and 8beta positions, and by a hydroxy group at the 9beta position. ChEBI CHEBI:67156

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

Density: 1.2±0.1 g/cm3
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: 1.652
Molar Refractivity: 77.2±0.3 cm3
#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: 39 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 211.0±3.0 cm3

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