ChemSpider 2D Image | Methyl (15beta,16alpha,17beta,18alpha,20alpha)-1-[2-(diethylamino)ethyl]-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate | C39H53N3O9

Methyl (15β,16α,17β,18α,20α)-1-[2-(diethylamino)ethyl]-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate

  • Molecular FormulaC39H53N3O9
  • Average mass707.853 Da
  • Monoisotopic mass707.378174 Da
  • ChemSpider ID28529430

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(15β,16α,17β,18α,20α)-1-[2-(Diéthylamino)éthyl]-11,17-diméthoxy-18-[(3,4,5-triméthoxybenzoyl)oxy]yohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (15β,16α,17β,18α,20α)-1-[2-(diethylamino)ethyl]-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate [ACD/IUPAC Name]
Methyl-(15β,16α,17β,18α,20α)-1-[2-(diethylamino)ethyl]-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]johimban-16-carboxylat [German] [ACD/IUPAC Name]
Yohimban-16-carboxylic acid, 1-[2-(diethylamino)ethyl]-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (15β,16α,17β,18α,20α)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 752.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 409.0±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 188.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.44
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 6.91
ACD/KOC (pH 7.4): 21.64
Polar Surface Area: 110 Å2
Polarizability: 74.9±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 553.1±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement