ChemSpider 2D Image | (3R,5E,7R,13alpha,14beta,17alpha,22E)-9,10-Secoergosta-5,10,22-triene-3,7,8-triol | C28H46O3

(3R,5E,7R,13α,14β,17α,22E)-9,10-Secoergosta-5,10,22-triene-3,7,8-triol

  • Molecular FormulaC28H46O3
  • Average mass430.663 Da
  • Monoisotopic mass430.344696 Da
  • ChemSpider ID111309479

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,5E,7R,13α,14β,17α,22E)-9,10-Secoergosta-5,10,22-trien-3,7,8-triol [German] [ACD/IUPAC Name]
(3R,5E,7R,13α,14β,17α,22E)-9,10-Secoergosta-5,10,22-triene-3,7,8-triol [ACD/IUPAC Name]
(3R,5E,7R,13α,14β,17α,22E)-9,10-Sécoergosta-5,10,22-triène-3,7,8-triol [French] [ACD/IUPAC Name]
1H-Indene-4-methanol, octahydro-4-hydroxy-α-[(E)-[(5R)-5-hydroxy-2-methylenecyclohexylidene]methyl]-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-, (αR,1S,3aS,4S,7aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 548.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.3±6.0 kJ/mol
Flash Point: 226.9±21.9 °C
Index of Refraction: 1.544
Molar Refractivity: 129.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 10966.76
ACD/KOC (pH 5.5): 27131.70
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10966.76
ACD/KOC (pH 7.4): 27131.70
Polar Surface Area: 61 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 409.4±5.0 cm3

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