ChemSpider 2D Image | (3beta,8alpha,9xi,10alpha,13alpha,14xi,17alpha,20S)-3-Acetoxychol-5-en-24-oic acid | C26H40O4

(3β,8α,9ξ,10α,13α,14ξ,17α,20S)-3-Acetoxychol-5-en-24-oic acid

  • Molecular FormulaC26H40O4
  • Average mass416.593 Da
  • Monoisotopic mass416.292664 Da
  • ChemSpider ID113598338

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(3β,8α,9ξ,10α,13α,14ξ,17α,20S)-3-Acetoxychol-5-en-24-oic acid [ACD/IUPAC Name]
(3β,8α,9ξ,10α,13α,14ξ,17α,20S)-3-Acetoxychol-5-en-24-säure [German] [ACD/IUPAC Name]
Acide (3β,8α,9ξ,10α,13α,14ξ,17α,20S)-3-acétoxychol-5-én-24-oïque [French] [ACD/IUPAC Name]
Chol-5-en-24-oic acid, 3-(acetyloxy)-, (3β,8α,9ξ,10α,13α,14ξ,17α,20S)- [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: 529.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 170.2±18.9 °C
Index of Refraction: 1.539
Molar Refractivity: 117.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.19
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 6330.56
ACD/KOC (pH 5.5): 10747.49
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 101.14
ACD/KOC (pH 7.4): 171.71
Polar Surface Area: 64 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 374.4±5.0 cm3

Click to predict properties on the Chemicalize site


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