ChemSpider 2D Image | (3beta,5alpha,7beta,8xi,9beta,10alpha,12beta,13alpha,14beta,17alpha,20S)-7,12-Dihydroxy-24-methoxy-24-oxocholan-3-yl methyl (3xi)-beta-L-ribo-hexopyranosiduronate | C32H52O11

(3β,5α,7β,8ξ,9β,10α,12β,13α,14β,17α,20S)-7,12-Dihydroxy-24-methoxy-24-oxocholan-3-yl methyl (3ξ)-β-L-ribo-hexopyranosiduronate

  • Molecular FormulaC32H52O11
  • Average mass612.749 Da
  • Monoisotopic mass612.350952 Da
  • ChemSpider ID111310691

  • defined stereocentres - 14 of 16 defined stereocentres

More details:

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

(3β,5α,7β,8ξ,9β,10α,12β,13α,14β,17α,20S)-7,12-Dihydroxy-24-methoxy-24-oxocholan-3-yl methyl (3ξ)-β-L-ribo-hexopyranosiduronate [ACD/IUPAC Name]
(3β,5α,7β,8ξ,9β,10α,12β,13α,14β,17α,20S)-7,12-Dihydroxy-24-methoxy-24-oxocholan-3-yl-methyl-(3ξ)-β-L-ribo-hexopyranosiduronat [German] [ACD/IUPAC Name]
Cholan-24-oic acid, 7,12-dihydroxy-3-[[(3ξ)-6-methyl-β-L-ribo-hexopyranuronosyl]oxy]-, methyl ester, (3β,5α,7β,8ξ,9β,10α,12β,13α,14β,17α,20S)- [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: 711.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 118.9±6.0 kJ/mol
Flash Point: 219.2±26.4 °C
Index of Refraction: 1.571
Molar Refractivity: 154.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.62
ACD/KOC (pH 5.5): 718.04
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.62
ACD/KOC (pH 7.4): 718.03
Polar Surface Area: 172 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 470.5±5.0 cm3

Click to predict properties on the Chemicalize site


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