ChemSpider 2D Image | (5R,6R,7R,8R)-N-[3-(4-Ethyl-1-piperazinyl)propyl]-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxole-6-carboxamide | C31H43N3O8

(5R,6R,7R,8R)-N-[3-(4-Ethyl-1-piperazinyl)propyl]-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxole-6-carboxamide

  • Molecular FormulaC31H43N3O8
  • Average mass585.688 Da
  • Monoisotopic mass585.304993 Da
  • ChemSpider ID53597922

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5R,6R,7R,8R)-N-[3-(4-Ethyl-1-piperazinyl)propyl]-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxol-6-carboxamid [German] [ACD/IUPAC Name]
(5R,6R,7R,8R)-N-[3-(4-Ethyl-1-piperazinyl)propyl]-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxole-6-carboxamide [ACD/IUPAC Name]
(5R,6R,7R,8R)-N-[3-(4-Éthyl-1-pipérazinyl)propyl]-8-hydroxy-7-(hydroxyméthyl)-5-(3,4,5-triméthoxyphényl)-5,6,7,8-tétrahydronaphto[2,3-d][1,3]dioxole-6-carboxamide [French] [ACD/IUPAC Name]
Naphtho[2,3-d]-1,3-dioxole-6-carboxamide, N-[3-(4-ethyl-1-piperazinyl)propyl]-5,6,7,8-tetrahydro-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-, (5R,6R,7R,8R)- [ACD/Index 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: 768.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.4±3.0 kJ/mol
Flash Point: 418.5±32.9 °C
Index of Refraction: 1.574
Molar Refractivity: 156.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 29.17
Polar Surface Area: 122 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 474.4±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement