ChemSpider 2D Image | (3beta,8xi,9xi,14xi)-25-Hydroxycholest-5-en-3-yl 2-(3-amino-2,4,6-triiodobenzyl)butanoate | C38H56I3NO3

(3β,8ξ,9ξ,14ξ)-25-Hydroxycholest-5-en-3-yl 2-(3-amino-2,4,6-triiodobenzyl)butanoate

  • Molecular FormulaC38H56I3NO3
  • Average mass955.570 Da
  • Monoisotopic mass955.139404 Da
  • ChemSpider ID8299475

  • defined stereocentres - 5 of 9 defined stereocentres

More details:

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

(3β,8ξ,9ξ,14ξ)-25-Hydroxycholest-5-en-3-yl 2-(3-amino-2,4,6-triiodobenzyl)butanoate [ACD/IUPAC Name]
(3β,8ξ,9ξ,14ξ)-25-Hydroxycholest-5-en-3-yl-2-(3-amino-2,4,6-triiodbenzyl)butanoat [German] [ACD/IUPAC Name]
2-(3-Amino-2,4,6-triiodobenzyl)butanoate de (3β,8ξ,9ξ,14ξ)-25-hydroxycholest-5-én-3-yle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3-amino-α-ethyl-2,4,6-triiodo-, (3β,8ξ,9ξ,14ξ)-25-hydroxycholest-5-en-3-yl ester [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: 773.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.1±3.0 kJ/mol
Flash Point: 421.6±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 212.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 12.95
ACD/LogD (pH 5.5): 11.54
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.54
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 73 Å2
Polarizability: 84.1±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 594.0±5.0 cm3

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