ChemSpider 2D Image | Ethyl (3alpha,8alpha,17Z)-3-acetoxy-20-cyanopregna-5,17-dien-21-oate | C26H35NO4

Ethyl (3α,8α,17Z)-3-acetoxy-20-cyanopregna-5,17-dien-21-oate

  • Molecular FormulaC26H35NO4
  • Average mass425.560 Da
  • Monoisotopic mass425.256622 Da
  • ChemSpider ID62305303

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3α,8α,17Z)-3-Acétoxy-20-cyanoprégna-5,17-dién-21-oate d'éthyle [French] [ACD/IUPAC Name]
(3β,8α,9β,17Z)-3-Acétoxy-20-cyanoprégna-5,17-dién-21-oate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (3α,8α,17Z)-3-acetoxy-20-cyanopregna-5,17-dien-21-oate [ACD/IUPAC Name]
Ethyl (3β,8α,9β,17Z)-3-acetoxy-20-cyanopregna-5,17-dien-21-oate [ACD/IUPAC Name]
Ethyl-(3α,8α,17Z)-3-acetoxy-20-cyanpregna-5,17-dien-21-oat [German] [ACD/IUPAC Name]
Ethyl-(3β,8α,9β,17Z)-3-acetoxy-20-cyanpregna-5,17-dien-21-oat [German] [ACD/IUPAC Name]
Pregna-5,17-dien-21-oic acid, 3-(acetyloxy)-20-cyano-, ethyl ester, (3α,8α,17Z)- [ACD/Index Name]
Pregna-5,17-dien-21-oic acid, 3-(acetyloxy)-20-cyano-, ethyl ester, (3β,8α,9β,17Z)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 535.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 231.2±20.3 °C
Index of Refraction: 1.548
Molar Refractivity: 117.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8470.30
ACD/KOC (pH 5.5): 22551.73
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8470.30
ACD/KOC (pH 7.4): 22551.73
Polar Surface Area: 76 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 368.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement