ChemSpider 2D Image | (3beta,7alpha,12xi)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl stearate | C33H54O7

(3β,7α,12ξ)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl stearate

  • Molecular FormulaC33H54O7
  • Average mass562.778 Da
  • Monoisotopic mass562.386963 Da
  • ChemSpider ID159175

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3β,7α,12ξ)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl stearate [ACD/IUPAC Name]
(3β,7α,12ξ)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-ylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, (2α,3α,6β,7β,11β,12ξ)-12,13-epoxy-7,15-dihydroxy-8-oxotrichothec-9-en-3-yl ester [ACD/Index Name]
Stéarate de (3β,7α,12ξ)-7,15-dihydroxy-8-oxo-12,13-époxytrichothec-9-én-3-yle [French] [ACD/IUPAC Name]
131180-22-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 667.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±6.0 kJ/mol
Flash Point: 203.3±25.0 °C
Index of Refraction: 1.538
Molar Refractivity: 154.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 279170.75
ACD/KOC (pH 5.5): 275250.28
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 279161.56
ACD/KOC (pH 7.4): 275241.22
Polar Surface Area: 106 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 495.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement