Found 1 result

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

ChemSpider 2D Image | 3-deacetoxy alfredensterol | C29H46O5

3-deacetoxy alfredensterol

  • Molecular FormulaC29H46O5
  • Average mass474.672 Da
  • Monoisotopic mass474.334534 Da
  • ChemSpider ID61708456
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(2β,3β,5α,22R)-3,22-Dihydroxy-6-oxocholest-7-en-2-yl acetate [ACD/IUPAC Name]
(2β,3β,5α,22R)-3,22-Dihydroxy-6-oxocholest-7-en-2-yl-acetat [German] [ACD/IUPAC Name]
3-deacetoxy alfredensterol
Acétate de (2β,3β,5α,22R)-3,22-dihydroxy-6-oxocholest-7-én-2-yle [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 2-(acetyloxy)-3,22-dihydroxy-, (2β,3β,5α,22R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 583.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.2±6.0 kJ/mol
Flash Point: 182.9±23.6 °C
Index of Refraction: 1.542
Molar Refractivity: 132.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1211.39
ACD/KOC (pH 5.5): 5605.48
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1211.39
ACD/KOC (pH 7.4): 5605.48
Polar Surface Area: 84 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 421.8±5.0 cm3

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