ChemSpider 2D Image | (1xi,5xi,9xi)-3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl propionate | C23H38O7

(1ξ,5ξ,9ξ)-3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl propionate

  • Molecular FormulaC23H38O7
  • Average mass426.544 Da
  • Monoisotopic mass426.261749 Da
  • ChemSpider ID23239098

  • defined stereocentres - 4 of 10 defined stereocentres

More details:

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

(1ξ,5ξ,9ξ)-3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl propionate [ACD/IUPAC Name]
(1ξ,5ξ,9ξ)-3,5,6,10,16-Pentahydroxygrayanotoxan-14-ylpropionat [German] [ACD/IUPAC Name]
Grayanotoxane-3,5,6,10,14,16-hexol, 14-propanoate, (1ξ,5ξ,9ξ)- [ACD/Index Name]
Propionate de (1ξ,5ξ,9ξ)-3,5,6,10,16-pentahydroxygrayanotoxan-14-yle [French] [ACD/IUPAC Name]
3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-16-yl propionate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 559.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.7±6.0 kJ/mol
Flash Point: 185.5±23.6 °C
Index of Refraction: 1.588
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.57
ACD/KOC (pH 5.5): 118.99
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.57
ACD/KOC (pH 7.4): 118.99
Polar Surface Area: 127 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 326.3±5.0 cm3

Click to predict properties on the Chemicalize site


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