ChemSpider 2D Image | (2beta,3beta,6beta,7alpha,14R)-5,7,10,14,16-Pentahydroxy-2,3-epoxygrayanotoxan-6-yl acetate | C22H34O8

(2β,3β,6β,7α,14R)-5,7,10,14,16-Pentahydroxy-2,3-epoxygrayanotoxan-6-yl acetate

  • Molecular FormulaC22H34O8
  • Average mass426.501 Da
  • Monoisotopic mass426.225372 Da
  • ChemSpider ID24717380

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2β,3β,6β,7α,14R)-5,7,10,14,16-Pentahydroxy-2,3-epoxygrayanotoxan-6-yl acetate [ACD/IUPAC Name]
(2β,3β,6β,7α,14R)-5,7,10,14,16-Pentahydroxy-2,3-epoxygrayanotoxan-6-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2β,3β,6β,7α,14R)-5,7,10,14,16-pentahydroxy-2,3-époxygrayanotoxan-6-yle [French] [ACD/IUPAC Name]
Grayanotoxane-5,6,7,10,14,16-hexol, 2,3-epoxy-, 6-acetate, (2β,3β,6β,7α,14R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517774/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 601.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.6±6.0 kJ/mol
Flash Point: 206.0±25.0 °C
Index of Refraction: 1.620
Molar Refractivity: 104.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 40.61
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 40.61
Polar Surface Area: 140 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 298.6±5.0 cm3

Click to predict properties on the Chemicalize site


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