ChemSpider 2D Image | Methyl (16alpha,17alpha,18alpha,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate | C33H40N2O9

Methyl (16α,17α,18α,20α)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate

  • Molecular FormulaC33H40N2O9
  • Average mass608.679 Da
  • Monoisotopic mass608.273376 Da
  • ChemSpider ID4483648
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(16α,17α,18α,20α)-11,17-Diméthoxy-18-[(3,4,5-triméthoxybenzoyl)oxy]yohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (16α,17α,18α,20α)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate [ACD/IUPAC Name]
Methyl-(16α,17α,18α,20α)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]johimban-16-carboxylat [German] [ACD/IUPAC Name]
Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (16α,17α,18α,20α)- [ACD/Index Name]
11,17-dimethoxy-18-(3,4,5-trimethoxy-benzoyloxy)-yohimbane-16-carboxylic acid methyl ester
2,11-Dimethoxy-3-(3,4,5-trimethoxy-benzoyloxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-indolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylic acid methyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 377.2±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 160.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 15.70
ACD/KOC (pH 5.5): 80.10
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 503.63
ACD/KOC (pH 7.4): 2569.35
Polar Surface Area: 118 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 458.2±5.0 cm3

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