ChemSpider 2D Image | (2β,3β,5β,22R)-2-(3-Carboxy-1-oxopropoxy)-3,14,20,22,25-pentahydroxycholest-7-en-6-one | C31H48O10

(2β,3β,5β,22R)-2-(3-Carboxy-1-oxopropoxy)-3,14,20,22,25-pentahydroxycholest-7-en-6-one

  • Molecular FormulaC31H48O10
  • Average mass580.707 Da
  • Monoisotopic mass580.324768 Da
  • ChemSpider ID19983519

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2β,3β,5β,22R)-2-(3-Carboxy-1-oxopropoxy)-3,14,20,22,25-pentahydroxycholest-7-en-6-one
4-Oxo-4-{[(2β,3β,5β,22R)-3,14,20,22,25-pentahydroxy-6-oxocholest-7-en-2-yl]oxy}butanoic acid [ACD/IUPAC Name]
4-Oxo-4-{[(2β,3β,5β,22R)-3,14,20,22,25-pentahydroxy-6-oxocholest-7-en-2-yl]oxy}butansäure [German] [ACD/IUPAC Name]
78832-67-4 [RN]
Acide 4-oxo-4-{[(2β,3β,5β,22R)-3,14,20,22,25-pentahydroxy-6-oxocholest-7-én-2-yl]oxy}butanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(2β,3β,5β,22R)-3,14,20,22,25-pentahydroxy-6-oxocholest-7-en-2-yl] ester [ACD/Index Name]
Cholest-7-en-6-one, 2-(3-carboxy-1-oxopropoxy)-3,14,20,22,25-pentahydroxy-, (2β,3β,5β,22R)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 796.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.9±6.0 kJ/mol
Flash Point: 253.0±26.4 °C
Index of Refraction: 1.591
Molar Refractivity: 148.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.16
ACD/LogD (pH 7.4): -2.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 182 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 439.0±5.0 cm3

Click to predict properties on the Chemicalize site


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