ChemSpider 2D Image | Methyl (14beta,16alpha,17alpha)-17-hydroxy-14-[(4-nitrobenzoyl)oxy]yohimban-16-carboxylate | C28H29N3O7

Methyl (14β,16α,17α)-17-hydroxy-14-[(4-nitrobenzoyl)oxy]yohimban-16-carboxylate

  • Molecular FormulaC28H29N3O7
  • Average mass519.546 Da
  • Monoisotopic mass519.200562 Da
  • ChemSpider ID115850
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(14β,16α,17α)-17-Hydroxy-14-[(4-nitrobenzoyl)oxy]yohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (14β,16α,17α)-17-hydroxy-14-[(4-nitrobenzoyl)oxy]yohimban-16-carboxylate [ACD/IUPAC Name]
Methyl-(14β,16α,17α)-17-hydroxy-14-[(4-nitrobenzoyl)oxy]johimban-16-carboxylat [German] [ACD/IUPAC Name]
Yohimban-16-carboxylic acid, 17-hydroxy-14-((4-nitrobenzoyl)oxy)-, methyl ester, (14β,16α,17α)-
Yohimban-16-carboxylic acid, 17-hydroxy-14-[(4-nitrobenzoyl)oxy]-, methyl ester, (14β,16α,17α)- [ACD/Index Name]
109460-90-4 [RN]
14-(4-Nitrobenzoyloxy)yohimbine
14-Nbo-yohimbine
14β-(4-Nitrobenzoyloxy)yohimbine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 722.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 390.6±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 136.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 61.03
ACD/KOC (pH 5.5): 374.61
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 415.05
ACD/KOC (pH 7.4): 2547.47
Polar Surface Area: 138 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 358.1±5.0 cm3

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