ChemSpider 2D Image | (3beta,5beta,7beta,8xi,9xi,14xi)-7-{[(4xi)-2-Acetamido-2-deoxy-beta-L-xylo-hexopyranosyl]oxy}-3-hydroxycholan-24-oic acid | C32H53NO9

(3β,5β,7β,8ξ,9ξ,14ξ)-7-{[(4ξ)-2-Acetamido-2-deoxy-β-L-xylo-hexopyranosyl]oxy}-3-hydroxycholan-24-oic acid

  • Molecular FormulaC32H53NO9
  • Average mass595.765 Da
  • Monoisotopic mass595.372009 Da
  • ChemSpider ID8613903

  • defined stereocentres - 11 of 15 defined stereocentres

More details:

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

(3β,5β,7β,8ξ,9ξ,14ξ)-7-{[(4ξ)-2-Acetamido-2-deoxy-β-L-xylo-hexopyranosyl]oxy}-3-hydroxycholan-24-oic acid [ACD/IUPAC Name]
(3β,5β,7β,8ξ,9ξ,14ξ)-7-{[(4ξ)-2-Acetamido-2-desoxy-β-L-xylo-hexopyranosyl]oxy}-3-hydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (3β,5β,7β,8ξ,9ξ,14ξ)-7-{[(4ξ)-2-acétamido-2-désoxy-β-L-xylo-hexopyranosyl]oxy}-3-hydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 7-[[(4ξ)-2-(acetylamino)-2-deoxy-β-L-xylo-hexopyranosyl]oxy]-3-hydroxy-, (3β,5β,7β,8ξ,9ξ,14ξ)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 805.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.4±6.0 kJ/mol
Flash Point: 441.0±34.3 °C
Index of Refraction: 1.579
Molar Refractivity: 154.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 16.19
ACD/KOC (pH 5.5): 149.94
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.40
Polar Surface Area: 166 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 465.5±5.0 cm3

Click to predict properties on the Chemicalize site


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