ChemSpider 2D Image | (1S,3R,5E,7E,9xi,20R)-20-[(4-Ethyl-4-hydroxyhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol | C29H48O4

(1S,3R,5E,7E,9ξ,20R)-20-[(4-Ethyl-4-hydroxyhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol

  • Molecular FormulaC29H48O4
  • Average mass460.689 Da
  • Monoisotopic mass460.355255 Da
  • ChemSpider ID64873368

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3R,5E,7E,9ξ,20R)-20-[(4-Ethyl-4-hydroxyhexyl)oxy]-9,10-secopregna-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5E,7E,9ξ,20R)-20-[(4-Ethyl-4-hydroxyhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5E,7E,9ξ,20R)-20-[(4-Éthyl-4-hydroxyhexyl)oxy]-9,10-sécoprégna-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5E)- [ACD/Index Name]
1-α, 25-dihydroxyl-20-epi-22-oxa-24, 26 ,27-trihomovitamin D3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 600.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.5±6.0 kJ/mol
Flash Point: 316.8±31.5 °C
Index of Refraction: 1.542
Molar Refractivity: 135.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9230.21
ACD/KOC (pH 5.5): 23982.15
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9230.21
ACD/KOC (pH 7.4): 23982.15
Polar Surface Area: 70 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 430.1±5.0 cm3

Click to predict properties on the Chemicalize site


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