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

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

  • Molecular FormulaC33H40N2O9
  • Average mass608.679 Da
  • Monoisotopic mass608.273376 Da
  • ChemSpider ID166294
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(3β,16β,17α,20α)-11,17-Diméthoxy-18-[(3,4,5-triméthoxybenzoyl)oxy]yohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (3β,16β,17α,20α)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate [ACD/IUPAC Name]
Methyl-(3β,16β,17α,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, (3β,16β,17α,20α)- [ACD/Index Name]
(3β,16β,17α,18β,20α)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16- carboxylic acid methyl ester
3β,20α-yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester)
methyl 11,17α-dimethoxy-18β-(3,4,5-trimethoxybenzoyloxy)-3β,20α-yohimbane-16β-carboxylate

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

H 520 [DBID]

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

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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