ChemSpider 2D Image | (3alpha,7alpha)-3,7-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-15-yl alpha-L-glycero-hexopyranosiduronic acid | C21H28O12

(3α,7α)-3,7-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-15-yl α-L-glycero-hexopyranosiduronic acid

  • Molecular FormulaC21H28O12
  • Average mass472.440 Da
  • Monoisotopic mass472.158081 Da
  • ChemSpider ID77499834

  • defined stereocentres - 9 of 12 defined stereocentres

More details:

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

(3α,7α)-3,7-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-15-yl α-L-glycero-hexopyranosiduronic acid [ACD/IUPAC Name]
(3α,7α)-3,7-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-15-yl-α-L-glycero-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide α-L-glycéro-hexopyranosiduronique de (3α,7α)-3,7-dihydroxy-8-oxo-12,13-époxytrichothec-9-én-15-yle [French] [ACD/IUPAC Name]
Trichothec-9-en-8-one, 12,13-epoxy-15-(α-L-glycero-hexopyranuronosyloxy)-3,7-dihydroxy-, (3α,7α)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 800.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.5±6.0 kJ/mol
Flash Point: 279.9±27.8 °C
Index of Refraction: 1.669
Molar Refractivity: 105.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -3.55
ACD/LogD (pH 5.5): -5.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 196 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 92.0±5.0 dyne/cm
Molar Volume: 281.5±5.0 cm3

Click to predict properties on the Chemicalize site


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