ChemSpider 2D Image | (1S,3R,5Z,7E,14xi,22E,24xi)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25,28-pentol | C28H44O5

(1S,3R,5Z,7E,14ξ,22E,24ξ)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25,28-pentol

  • Molecular FormulaC28H44O5
  • Average mass460.646 Da
  • Monoisotopic mass460.318878 Da
  • ChemSpider ID23149065

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(1S,3R,5Z,7E,14ξ,22E,24ξ)-9,10-Secoergosta-5,7,10,22-tetraen-1,3,24,25,28-pentol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,14ξ,22E,24ξ)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25,28-pentol [ACD/IUPAC Name]
(1S,3R,5Z,7E,14ξ,22E,24ξ)-9,10-Sécoergosta-5,7,10,22-tétraène-1,3,24,25,28-pentol [French] [ACD/IUPAC Name]
1,2,3-Butanetriol, 2-[(1E,3R)-3-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-1-buten-1-yl]-3-methyl- [ACD/Index Name]
2-((E)-(R)-3-{(1R,7aR)-4-[2-[(3S,5R)-3,5-Dihydroxy-2-methylene-cyclohex-(Z)-ylidene]-eth-(E)-ylidene]-7a-methyl-octahydro-inden-1-yl}-but-1-enyl)-3-methyl-butane-1,2,3-triol

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: 4.01
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 453.54
ACD/KOC (pH 5.5): 2774.65
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 453.54
ACD/KOC (pH 7.4): 2774.65
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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