ChemSpider 2D Image | Ethyl (5beta,8xi,9xi,12alpha,14xi,17alpha,20S)-3,12-diacetoxychol-6-en-24-oate | C30H46O6

Ethyl (5β,8ξ,9ξ,12α,14ξ,17α,20S)-3,12-diacetoxychol-6-en-24-oate

  • Molecular FormulaC30H46O6
  • Average mass502.683 Da
  • Monoisotopic mass502.329437 Da
  • ChemSpider ID2035195

  • defined stereocentres - 5 of 10 defined stereocentres

More details:

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

(5β,8ξ,9ξ,12α,14ξ,17α,20S)-3,12-Diacétoxychol-6-én-24-oate d'éthyle [French] [ACD/IUPAC Name]
Chol-6-en-24-oic acid, 3,12-bis(acetyloxy)-, ethyl ester, (5β,8ξ,9ξ,12α,14ξ,17α,20S)- [ACD/Index Name]
Ethyl (5β,8ξ,9ξ,12α,14ξ,17α,20S)-3,12-diacetoxychol-6-en-24-oate [ACD/IUPAC Name]
Ethyl-(5β,8ξ,9ξ,12α,14ξ,17α,20S)-3,12-diacetoxychol-6-en-24-oat [German] [ACD/IUPAC 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: 541.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 225.1±30.2 °C
Index of Refraction: 1.524
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 44104.66
ACD/KOC (pH 5.5): 73469.08
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 44104.66
ACD/KOC (pH 7.4): 73469.08
Polar Surface Area: 79 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 451.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement