ChemSpider 2D Image | Bufotalinin | C24H30O6

Bufotalinin

  • Molecular FormulaC24H30O6
  • Average mass414.491 Da
  • Monoisotopic mass414.204254 Da
  • ChemSpider ID103883325

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5β,15β)-3,5-Dihydroxy-19-oxo-14,15-epoxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,15β)-3,5-Dihydroxy-19-oxo-14,15-epoxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,15β)-3,5-Dihydroxy-19-oxo-14,15-époxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
562-21-0 [RN]
Bufa-20,22-dienolide, 14,15-epoxy-3,5-dihydroxy-19-oxo-, (3β,5β,15β)- [ACD/Index Name]
Bufotalinin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.4±6.0 kJ/mol
Flash Point: 217.6±25.0 °C
Index of Refraction: 1.631
Molar Refractivity: 107.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 88.27
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 88.27
Polar Surface Area: 96 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 301.5±5.0 cm3

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