ChemSpider 2D Image | Methyl (3beta,16beta,17alpha,18alpha,20alpha)-18-({4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyl}oxy)-11,17-dimethoxyyohimban-16-carboxylate | C35H42N2O11

Methyl (3β,16β,17α,18α,20α)-18-({4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyl}oxy)-11,17-dimethoxyyohimban-16-carboxylate

  • Molecular FormulaC35H42N2O11
  • Average mass666.715 Da
  • Monoisotopic mass666.278870 Da
  • ChemSpider ID182109

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3β,16β,17α,18α,20α)-18-({4-[(Éthoxycarbonyl)oxy]-3,5-diméthoxybenzoyl}oxy)-11,17-diméthoxyyohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (3β,16β,17α,18α,20α)-18-({4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyl}oxy)-11,17-dimethoxyyohimban-16-carboxylate [ACD/IUPAC Name]
Methyl-(3β,16β,17α,18α,20α)-18-({4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyl}oxy)-11,17-dimethoxyjohimban-16-carboxylat [German] [ACD/IUPAC Name]
Yohimban-16-carboxylic acid, 18-[[4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyl]oxy]-11,17-dimethoxy-, methyl ester, (3β,16β,17α,18α,20α)- [ACD/Index Name]
21019-39-6 [RN]
3-β,20-α-Yohimban-16-β-carboxylic acid, 18-α-hydroxy-11,17-α-dimethoxy-, methyl ester, 4-hydroxy-3,5-dimethoxybenzoate (ester), ethylcarbonate (ester)
DIMETHOXYBENZOATE ( ESTER),ETHYLCARBONATE ( ESTER)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 795.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 434.6±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 172.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 17.88
ACD/KOC (pH 5.5): 88.39
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 567.25
ACD/KOC (pH 7.4): 2804.48
Polar Surface Area: 144 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 492.8±5.0 cm3

Click to predict properties on the Chemicalize site


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