ChemSpider 2D Image | (3alpha,5beta,8alpha,9beta,10alpha,11beta,12alpha,13alpha)-12-Acetoxy-3-{[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-beta-L-allopyranosyl)-3-O-methyl-beta-L-arabino-hexopyranosyl]oxy}-20-oxo-8,14-epoxypregna n-11-yl 2-methylpropanoate | C41H64O14

(3α,5β,8α,9β,10α,11β,12α,13α)-12-Acetoxy-3-{[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-β-L-allopyranosyl)-3-O-methyl-β-L-arabino-hexopyranosyl]oxy}-20-oxo-8,14-epoxypregna n-11-yl 2-methylpropanoate

  • Molecular FormulaC41H64O14
  • Average mass780.938 Da
  • Monoisotopic mass780.429626 Da
  • ChemSpider ID113589729

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(3α,5β,8α,9β,10α,11β,12α,13α)-12-Acetoxy-3-{[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-β-L-allopyranosyl)-3-O-methyl-β-L-arabino-hexopyranosyl]oxy}-20-oxo-8,14-epoxypregna 
n-11-yl 2-methylpropanoate [ACD/IUPAC Name]
(3α,5β,8α,9β,10α,11β,12α,13α)-12-Acetoxy-3-{[2,6-didesoxy-4-O-(6-desoxy-3-O-methyl-β-L-allopyranosyl)-3-O-methyl-β-L-arabino-hexopyranosyl]oxy}-20-oxo-8,14-epoxypreg 
nan-11-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (3α,5β,8α,9β,10α,11β,12α,13α)-12-acétoxy-3-{[2,6-didésoxy-4-O-(6-désoxy-3-O-méthyl-β-L-allopyranosyl)-3-O-méthyl-β-L-arabino-hexopyranosyl]oxy} 
-20-oxo-8,14-époxyprégnan-11-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (3α,5β,8α,9β,10α,11β,12α,13α)-12-(acetyloxy)-3-[[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-β-L-allopyranosyl)-3-O-methyl-β-L-arabino-hexopyranos 
yl]oxy]-8,14-epoxy-20-oxopregnan-11-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 807.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.7±6.0 kJ/mol
Flash Point: 234.9±27.8 °C
Index of Refraction: 1.553
Molar Refractivity: 196.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.15
ACD/KOC (pH 5.5): 1696.75
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.15
ACD/KOC (pH 7.4): 1696.74
Polar Surface Area: 178 Å2
Polarizability: 77.8±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 613.7±5.0 cm3

Click to predict properties on the Chemicalize site


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