ChemSpider 2D Image | 1-O-[(3beta,5alpha,7beta,8xi,9beta,10alpha,12beta,13alpha,14beta,17alpha,20S)-3,7,12-Trihydroxy-24-oxocholan-24-yl]-beta-L-glucopyranuronic acid | C30H48O11

1-O-[(3β,5α,7β,8ξ,9β,10α,12β,13α,14β,17α,20S)-3,7,12-Trihydroxy-24-oxocholan-24-yl]-β-L-glucopyranuronic acid

  • Molecular FormulaC30H48O11
  • Average mass584.695 Da
  • Monoisotopic mass584.319641 Da
  • ChemSpider ID111313374

  • defined stereocentres - 15 of 16 defined stereocentres

More details:

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

1-O-[(3β,5α,7β,8ξ,9β,10α,12β,13α,14β,17α,20S)-3,7,12-Trihydroxy-24-oxocholan-24-yl]-β-L-glucopyranuronic acid [ACD/IUPAC Name]
1-O-[(3β,5α,7β,8ξ,9β,10α,12β,13α,14β,17α,20S)-3,7,12-Trihydroxy-24-oxocholan-24-yl]-β-L-glucopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-[(3β,5α,7β,8ξ,9β,10α,12β,13α,14β,17α,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]-β-L-glucopyranuronique [French] [ACD/IUPAC Name]
β-L-Glucopyranuronic acid, 1-O-[(3β,5α,7β,8ξ,9β,10α,12β,13α,14β,17α,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 758.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.1±6.0 kJ/mol
Flash Point: 241.3±26.4 °C
Index of Refraction: 1.605
Molar Refractivity: 144.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.33
ACD/LogD (pH 5.5): -1.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 421.0±5.0 cm3

Click to predict properties on the Chemicalize site


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