ChemSpider 2D Image | Methyl (16alpha,17alpha)-17-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate | C31H36N2O7

Methyl (16α,17α)-17-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate

  • Molecular FormulaC31H36N2O7
  • Average mass548.627 Da
  • Monoisotopic mass548.252258 Da
  • ChemSpider ID8658024

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(16α,17α)-17-[(3,4,5-Triméthoxybenzoyl)oxy]yohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (16α,17α)-17-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate [ACD/IUPAC Name]
Methyl-(16α,17α)-17-[(3,4,5-trimethoxybenzoyl)oxy]johimban-16-carboxylat [German] [ACD/IUPAC Name]
Yohimban-16-carboxylic acid, 17-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (16α,17α)- [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: 660.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.1±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 148.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 4.41
ACD/KOC (pH 5.5): 19.89
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 223.35
ACD/KOC (pH 7.4): 1008.44
Polar Surface Area: 99 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 414.1±5.0 cm3

Click to predict properties on the Chemicalize site


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