ChemSpider 2D Image | 1-({[(3alpha,8xi,9xi,14xi,17xi)-3-Hydroxycholest-5-en-3-yl]amino}oxy)-2-(2,4,6-triiodobenzyl)-1-butanone | C38H56I3NO3

1-({[(3α,8ξ,9ξ,14ξ,17ξ)-3-Hydroxycholest-5-en-3-yl]amino}oxy)-2-(2,4,6-triiodobenzyl)-1-butanone

  • Molecular FormulaC38H56I3NO3
  • Average mass955.570 Da
  • Monoisotopic mass955.139404 Da
  • ChemSpider ID25993682

  • defined stereocentres - 4 of 9 defined stereocentres

More details:

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

1-({[(3α,8ξ,9ξ,14ξ,17ξ)-3-Hydroxycholest-5-en-3-yl]amino}oxy)-2-(2,4,6-triiodbenzyl)-1-butanon [German] [ACD/IUPAC Name]
1-({[(3α,8ξ,9ξ,14ξ,17ξ)-3-Hydroxycholest-5-en-3-yl]amino}oxy)-2-(2,4,6-triiodobenzyl)-1-butanone [ACD/IUPAC Name]
1-({[(3α,8ξ,9ξ,14ξ,17ξ)-3-Hydroxycholest-5-én-3-yl]amino}oxy)-2-(2,4,6-triiodobenzyl)-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[[[(3α,8ξ,9ξ,14ξ,17ξ)-3-hydroxycholest-5-en-3-yl]amino]oxy]-2-[(2,4,6-triiodophenyl)methyl]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 776.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 423.6±35.7 °C
Index of Refraction: 1.627
Molar Refractivity: 212.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 13.88
ACD/LogD (pH 5.5): 12.01
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.01
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 59 Å2
Polarizability: 84.1±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 598.4±5.0 cm3

Click to predict properties on the Chemicalize site


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