ChemSpider 2D Image | (3alpha,5beta,16beta,17xi)-16-{[(4S)-5-Acetoxy-4-methylpentyl]oxy}-20-oxopregnan-3-yl acetate | C31H50O6

(3α,5β,16β,17ξ)-16-{[(4S)-5-Acetoxy-4-methylpentyl]oxy}-20-oxopregnan-3-yl acetate

  • Molecular FormulaC31H50O6
  • Average mass518.725 Da
  • Monoisotopic mass518.360718 Da
  • ChemSpider ID9310205

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3α,5β,16β,17ξ)-16-{[(4S)-5-Acetoxy-4-methylpentyl]oxy}-20-oxopregnan-3-yl acetate [ACD/IUPAC Name]
(3α,5β,16β,17ξ)-16-{[(4S)-5-Acetoxy-4-methylpentyl]oxy}-20-oxopregnan-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3α,5β,16β,17ξ)-16-{[(4S)-5-acétoxy-4-méthylpentyl]oxy}-20-oxoprégnan-3-yle [French] [ACD/IUPAC Name]
Pregnan-20-one, 3-(acetyloxy)-16-[[(4S)-5-(acetyloxy)-4-methylpentyl]oxy]-, (3α,5β,16β,17ξ)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 580.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 240.7±26.0 °C
Index of Refraction: 1.514
Molar Refractivity: 142.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20277.66
ACD/KOC (pH 5.5): 42125.96
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20277.66
ACD/KOC (pH 7.4): 42125.96
Polar Surface Area: 79 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 474.4±5.0 cm3

Click to predict properties on the Chemicalize site


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