ChemSpider 2D Image | (1xi,2beta,3beta,6beta,7alpha,13beta,14S)-2,3-Epoxygrayanotoxane-5,6,7,9,10,14,16-heptol | C20H32O8

(1ξ,2β,3β,6β,7α,13β,14S)-2,3-Epoxygrayanotoxane-5,6,7,9,10,14,16-heptol

  • Molecular FormulaC20H32O8
  • Average mass400.463 Da
  • Monoisotopic mass400.209717 Da
  • ChemSpider ID25994872
  • defined stereocentres - 10 of 12 defined stereocentres


More details:






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

(1ξ,2β,3β,6β,7α,13β,14S)-2,3-Epoxygrayanotoxan-5,6,7,9,10,14,16-heptol [German] [ACD/IUPAC Name]
(1ξ,2β,3β,6β,7α,13β,14S)-2,3-Epoxygrayanotoxane-5,6,7,9,10,14,16-heptol [ACD/IUPAC Name]
(1ξ,2β,3β,6β,7α,13β,14S)-2,3-Époxygrayanotoxane-5,6,7,9,10,14,16-heptol [French] [ACD/IUPAC Name]
Grayanotoxane-5,6,7,9,10,14,16-heptol, 2,3-epoxy-, (1ξ,2β,3β,6β,7α,13β,14S)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 592.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.4±6.0 kJ/mol
Flash Point: 311.9±30.1 °C
Index of Refraction: 1.674
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.94
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.94
Polar Surface Area: 154 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 86.6±5.0 dyne/cm
Molar Volume: 257.9±5.0 cm3

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