ChemSpider 2D Image | (3R,5Z,7E,14xi,20R,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25,26-pentol | C28H44O5

(3R,5Z,7E,14ξ,20R,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25,26-pentol

  • Molecular FormulaC28H44O5
  • Average mass460.646 Da
  • Monoisotopic mass460.318878 Da
  • ChemSpider ID57497059

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(3R,5Z,7E,14ξ,20R,22E)-9,10-Secoergosta-5,7,10,22-tetraen-1,3,24,25,26-pentol [German] [ACD/IUPAC Name]
(3R,5Z,7E,14ξ,20R,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25,26-pentol [ACD/IUPAC Name]
(3R,5Z,7E,14ξ,20R,22E)-9,10-Sécoergosta-5,7,10,22-tétraène-1,3,24,25,26-pentol [French] [ACD/IUPAC Name]
4-Heptene-1,2,3-triol, 6-[(1R,4E,7aR)-4-[(2Z)-2-[(5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-2,3-dimethyl-, (3R,4E,6R)- [ACD/Index Name]
1,24,25,26-tetrahydroxyergocalciferol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 655.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.5±6.0 kJ/mol
Flash Point: 278.1±26.1 °C
Index of Refraction: 1.581
Molar Refractivity: 132.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 426.76
ACD/KOC (pH 5.5): 2656.36
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 426.76
ACD/KOC (pH 7.4): 2656.35
Polar Surface Area: 101 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 396.3±5.0 cm3

Click to predict properties on the Chemicalize site


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