ChemSpider 2D Image | Methyl (3xi,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-{[3-(3,4,5-trimethoxyphenyl)acryloyl]oxy}yohimban-16-carboxylate | C35H42N2O9

Methyl (3ξ,16β,17α,18β,20α)-11,17-dimethoxy-18-{[3-(3,4,5-trimethoxyphenyl)acryloyl]oxy}yohimban-16-carboxylate

  • Molecular FormulaC35H42N2O9
  • Average mass634.716 Da
  • Monoisotopic mass634.289001 Da
  • ChemSpider ID5142857

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3ξ,16β,17α,18β,20α)-11,17-Diméthoxy-18-{[3-(3,4,5-triméthoxyphényl)acryloyl]oxy}yohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (3ξ,16β,17α,18β,20α)-11,17-dimethoxy-18-{[3-(3,4,5-trimethoxyphenyl)acryloyl]oxy}yohimban-16-carboxylate [ACD/IUPAC Name]
Methyl-(3ξ,16β,17α,18β,20α)-11,17-dimethoxy-18-{[3-(3,4,5-trimethoxyphenyl)acryloyl]oxy}johimban-16-carboxylat [German] [ACD/IUPAC Name]
Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]oxy]-, methyl ester, (3ξ,16β,17α,18β,20α)- [ACD/Index Name]

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

KBio2_002377 [DBID]
KBio2_004945 [DBID]
KBio2_007513 [DBID]
KBioSS_002381 [DBID]
Spectrum_001864 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 756.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.3±3.0 kJ/mol
Flash Point: 411.5±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 170.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 17.42
ACD/KOC (pH 5.5): 85.42
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 569.67
ACD/KOC (pH 7.4): 2793.83
Polar Surface Area: 118 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 483.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement