ChemSpider 2D Image | 9-deacetoxyfumigaclavine C | C21H28N2

9-deacetoxyfumigaclavine C

  • Molecular FormulaC21H28N2
  • Average mass308.460 Da
  • Monoisotopic mass308.225250 Da
  • ChemSpider ID24626669
  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(8β)-6,8-Dimethyl-2-(2-methyl-3-buten-2-yl)ergolin [German] [ACD/IUPAC Name]
(8β)-6,8-Dimethyl-2-(2-methyl-3-buten-2-yl)ergoline [ACD/IUPAC Name]
(8β)-6,8-Diméthyl-2-(2-méthyl-3-butén-2-yl)ergoline [French] [ACD/IUPAC Name]
9-deacetoxy fumigaclavine C
9-deacetoxyfumigaclavine C
Ergoline, 2-(1,1-dimethyl-2-propen-1-yl)-6,8-dimethyl-, (8β)- [ACD/Index Name]
  • Miscellaneous
    • Chemical Class:

      An ergot alkaloid that is ergoline substituted by a 2-methylbut-3-en-2-yl group at position 2 and methyl groups at positions 6 and 8 (the 8<stereo>beta</stereo> stereoisomer). It is isolated from an endophytic fungus, <ital>Aspergillus fumigatus</ital>, and exhibits potent cytotoxicity against human leukemia cells (K562). ChEBI CHEBI:65724

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 223.8±27.3 °C
Index of Refraction: 1.588
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 10.29
ACD/KOC (pH 5.5): 29.06
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 368.77
ACD/KOC (pH 7.4): 1041.61
Polar Surface Area: 19 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 292.3±3.0 cm3

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