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Search term: C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)OC(=O)CC(C)O)O)O)C)C (Found by conversion of search term to chemical structure (connectivity match))

ChemSpider 2D Image | (2beta,3beta,5beta,22R)-2,3,14,20,25-Pentahydroxy-6-oxocholest-7-en-22-yl (3R)-3-hydroxybutanoate | C31H50O9

(2β,3β,5β,22R)-2,3,14,20,25-Pentahydroxy-6-oxocholest-7-en-22-yl (3R)-3-hydroxybutanoate

  • Molecular FormulaC31H50O9
  • Average mass566.723 Da
  • Monoisotopic mass566.345459 Da
  • ChemSpider ID113385085
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2β,3β,5β,22R)-2,3,14,20,25-Pentahydroxy-6-oxocholest-7-en-22-yl (3R)-3-hydroxybutanoate [ACD/IUPAC Name]
(2β,3β,5β,22R)-2,3,14,20,25-Pentahydroxy-6-oxocholest-7-en-22-yl-(3R)-3-hydroxybutanoat [German] [ACD/IUPAC Name]
(3R)-3-Hydroxybutanoate de (2β,3β,5β,22R)-2,3,14,20,25-pentahydroxy-6-oxocholest-7-én-22-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-hydroxy-, (2β,3β,5β,22R)-2,3,14,20,25-pentahydroxy-6-oxocholest-7-en-22-yl ester, (3R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 755.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 125.6±6.0 kJ/mol
Flash Point: 238.5±26.4 °C
Index of Refraction: 1.584
Molar Refractivity: 148.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.04
ACD/KOC (pH 5.5): 77.17
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.04
ACD/KOC (pH 7.4): 77.17
Polar Surface Area: 165 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 442.8±5.0 cm3

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