ChemSpider 2D Image | iFit1 | C39H47NO11

iFit1

  • Molecular FormulaC39H47NO11
  • Average mass705.791 Da
  • Monoisotopic mass705.314941 Da
  • ChemSpider ID8898780
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3-{(1R)-3-(3,4-Dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)-4-pentenoyl]-2-piperidinyl}carbonyl)oxy]propyl}phenoxy)acetic acid [ACD/IUPAC Name]
(3-{(1R)-3-(3,4-Dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)-4-pentenoyl]-2-piperidinyl}carbonyl)oxy]propyl}phenoxy)essigsäure [German] [ACD/IUPAC Name]
(3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid
2-Piperidinecarboxylic acid, 1-[(2S)-1-oxo-2-(3,4,5-trimethoxyphenyl)-4-penten-1-yl]-, (1R)-1-[3-(carboxymethoxy)phenyl]-3-(3,4-dimethoxyphenyl)propyl ester, (2S)- [ACD/Index Name]
Acide (3-{(1R)-3-(3,4-diméthoxyphényl)-1-[({(2S)-1-[(2S)-2-(3,4,5-triméthoxyphényl)-4-pentenoyl]-2-pipéridinyl}carbonyl)oxy]propyl}phénoxy)acétique [French] [ACD/IUPAC Name]
iFit1
37L

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 820.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.0±3.0 kJ/mol
Flash Point: 450.0±34.3 °C
Index of Refraction: 1.564
Molar Refractivity: 189.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 17.63
ACD/KOC (pH 5.5): 58.63
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.00
Polar Surface Area: 139 Å2
Polarizability: 75.1±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 582.8±3.0 cm3

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