ChemSpider 2D Image | {3-[(1R)-3-(3,4-Dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}-2-piperidinyl]carbonyl}oxy)propyl]phenoxy}acetic acid | C35H45NO10

{3-[(1R)-3-(3,4-Dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}-2-piperidinyl]carbonyl}oxy)propyl]phenoxy}acetic acid

  • Molecular FormulaC35H45NO10
  • Average mass639.732 Da
  • Monoisotopic mass639.304321 Da
  • ChemSpider ID28512465

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

{3-[(1R)-3-(3,4-Dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}-2-piperidinyl]carbonyl}oxy)propyl]phenoxy}acetic acid [ACD/IUPAC Name]
{3-[(1R)-3-(3,4-Dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}-2-piperidinyl]carbonyl}oxy)propyl]phenoxy}essigsäure [German] [ACD/IUPAC Name]
{3-[(1r)-3-(3,4-Dimethoxyphenyl)-1-({[(2s)-1-{[(1r,2s)-2-Ethyl-1-Hydroxycyclohexyl](Oxo)acetyl}piperidin-2-Yl]carbonyl}oxy)propyl]phenoxy}acetic Acid
2-Piperidinecarboxylic acid, 1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-1,2-dioxoethyl]-, (1R)-1-[3-(carboxymethoxy)phenyl]-3-(3,4-dimethoxyphenyl)propyl ester, (2S)- [ACD/Index Name]
0MD
Acide {3-[(1R)-3-(3,4-diméthoxyphényl)-1-({[(2S)-1-{2-[(1R,2S)-2-éthyl-1-hydroxycyclohexyl]-2-oxoacétyl}-2-pipéridinyl]carbonyl}oxy)propyl]phénoxy}acétique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 772.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 420.7±35.7 °C
Index of Refraction: 1.566
Molar Refractivity: 167.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 4.34
ACD/KOC (pH 5.5): 21.49
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.10
Polar Surface Area: 149 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 513.8±3.0 cm3

Click to predict properties on the Chemicalize site


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