ChemSpider 2D Image | (2alpha,11alpha)-2-Hydroxy-1,16-dioxo-13-{[(3R)-5-oxotetrahydro-3-furanyl]carbonyl}picrasan-11-yl acetate | C27H36O9

(2α,11α)-2-Hydroxy-1,16-dioxo-13-{[(3R)-5-oxotetrahydro-3-furanyl]carbonyl}picrasan-11-yl acetate

  • Molecular FormulaC27H36O9
  • Average mass504.569 Da
  • Monoisotopic mass504.235931 Da
  • ChemSpider ID2338993

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2α,11α)-2-Hydroxy-1,16-dioxo-13-{[(3R)-5-oxotetrahydro-3-furanyl]carbonyl}picrasan-11-yl acetate [ACD/IUPAC Name]
(2α,11α)-2-Hydroxy-1,16-dioxo-13-{[(3R)-5-oxotetrahydro-3-furanyl]carbonyl}picrasan-11-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2α,11α)-2-hydroxy-1,16-dioxo-13-{[(3R)-5-oxotétrahydro-3-furanyl]carbonyl}picrasan-11-yle [French] [ACD/IUPAC Name]
Picrasane-1,16-dione, 11-(acetyloxy)-2-hydroxy-13-[[(3R)-tetrahydro-5-oxo-3-furanyl]carbonyl]-, (2α,11α)- [ACD/Index Name]
1260-58-8 [RN]
24-Nor-16,17-secocholane-16,23-dioic acid, 11-(acetyloxy)-2,7,21-trihydroxy-4,8-dimethyl-1,17-dioxo-, γ-lactone δ-lactone, (2α,4α,5α,7α,11α,13α,14β,20R)-
SIMAROLIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 696.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.5±6.0 kJ/mol
Flash Point: 230.5±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.33
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.44
ACD/KOC (pH 5.5): 45.23
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 45.23
Polar Surface Area: 133 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 382.5±5.0 cm3

Click to predict properties on the Chemicalize site


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