ChemSpider 2D Image | 1,1,1,3,3,3-Hexafluoro-2-propanyl (3beta,5beta,20R)-3-(2,2,2-trifluoroacetoxy)cholan-24-oate | C29H39F9O4

1,1,1,3,3,3-Hexafluoro-2-propanyl (3β,5β,20R)-3-(2,2,2-trifluoroacetoxy)cholan-24-oate

  • Molecular FormulaC29H39F9O4
  • Average mass622.603 Da
  • Monoisotopic mass622.270447 Da
  • ChemSpider ID29272990
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3β,5β,20R)-3-(2,2,2-Trifluoroacétoxy)cholan-24-oate de 1,1,1,3,3,3-hexafluoro-2-propanyle [French] [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluor-2-propanyl-(3β,5β,20R)-3-(2,2,2-trifluoracetoxy)cholan-24-oat [German] [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluoro-2-propanyl (3β,5β,20R)-3-(2,2,2-trifluoroacetoxy)cholan-24-oate [ACD/IUPAC Name]
Cholan-24-oic acid, 3-[(2,2,2-trifluoroacetyl)oxy]-, 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ester, (3β,5β,20R)- [ACD/Index Name]
HEXAFLUOROISOPROPYL 3β-TRIFLUOROACETOXY-5β-CHOLAN-24-OATE
HEXAFLUOROISOPROPYL 3β-TRIFLUOROACETYL5β-CHOLANOATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 486.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 239.1±23.6 °C
Index of Refraction: 1.461
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 10.97
ACD/LogD (pH 5.5): 9.46
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3324779.50
ACD/LogD (pH 7.4): 9.46
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3324779.50
Polar Surface Area: 53 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 34.3±5.0 dyne/cm
Molar Volume: 484.4±5.0 cm3

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