ChemSpider 2D Image | (4alpha,5alpha,9beta,16beta,22R)-22-Hydroxy-4,14-dimethyl-3,23-dioxo-9,19-cyclocholesta-1,24-dien-16-yl acetate | C31H44O5

(4α,5α,9β,16β,22R)-22-Hydroxy-4,14-dimethyl-3,23-dioxo-9,19-cyclocholesta-1,24-dien-16-yl acetate

  • Molecular FormulaC31H44O5
  • Average mass496.678 Da
  • Monoisotopic mass496.318878 Da
  • ChemSpider ID28492542
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(4α,5α,9β,16β,22R)-22-Hydroxy-4,14-dimethyl-3,23-dioxo-9,19-cyclocholesta-1,24-dien-16-yl acetate [ACD/IUPAC Name]
(4α,5α,9β,16β,22R)-22-Hydroxy-4,14-dimethyl-3,23-dioxo-9,19-cyclocholesta-1,24-dien-16-yl-acetat [German] [ACD/IUPAC Name]
9,19-Cyclocholesta-1,24-diene-3,23-dione, 16-(acetyloxy)-22-hydroxy-4,14-dimethyl-, (4α,5α,9β,16β,22R)- [ACD/Index Name]
Acétate de (4α,5α,9β,16β,22R)-22-hydroxy-4,14-diméthyl-3,23-dioxo-9,19-cyclocholesta-1,24-dién-16-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 604.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.1±6.0 kJ/mol
Flash Point: 189.3±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2573.58
ACD/KOC (pH 5.5): 9612.99
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2573.57
ACD/KOC (pH 7.4): 9612.97
Polar Surface Area: 81 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 427.6±5.0 cm3

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