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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)COC(=O)C)O)O)O)C)C (Found by conversion of search term to chemical structure (connectivity match))

ChemSpider 2D Image | (2beta,3beta,5beta,22R,25S)-2,3,14,20,22-Pentahydroxy-6-oxocholest-7-en-27-yl acetate | C29H46O8

(2β,3β,5β,22R,25S)-2,3,14,20,22-Pentahydroxy-6-oxocholest-7-en-27-yl acetate

  • Molecular FormulaC29H46O8
  • Average mass522.671 Da
  • Monoisotopic mass522.319275 Da
  • ChemSpider ID9766496
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2β,3β,5β,22R,25S)-2,3,14,20,22-Pentahydroxy-6-oxocholest-7-en-27-yl acetate [ACD/IUPAC Name]
(2β,3β,5β,22R,25S)-2,3,14,20,22-Pentahydroxy-6-oxocholest-7-en-27-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2β,3β,5β,22R,25S)-2,3,14,20,22-pentahydroxy-6-oxocholest-7-én-27-yle [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 26-(acetyloxy)-2,3,14,20,22-pentahydroxy-, (2β,3β,5β,22R,25S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.3±6.0 kJ/mol
Flash Point: 224.5±26.4 °C
Index of Refraction: 1.579
Molar Refractivity: 137.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.94
ACD/KOC (pH 5.5): 139.27
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.94
ACD/KOC (pH 7.4): 139.27
Polar Surface Area: 145 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 413.1±5.0 cm3

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