ChemSpider 2D Image | Methyl (15xi,16alpha,17alpha)-17-hydroxyyohimban-16-carboxylate | C21H26N2O3

Methyl (15ξ,16α,17α)-17-hydroxyyohimban-16-carboxylate

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID23260712

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(15ξ,16α,17α)-17-Hydroxyyohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (15ξ,16α,17α)-17-hydroxyyohimban-16-carboxylate [ACD/IUPAC Name]
Methyl-(15ξ,16α,17α)-17-hydroxyjohimban-16-carboxylat [German] [ACD/IUPAC Name]
Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (15ξ,16α,17α)- [ACD/Index Name]
(1R,2S,4aR,13bS)-2-Hydroxy-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
CHEMBL196400

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

Density: 1.3±0.1 g/cm3
Boiling Point: 543.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 282.2±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.27
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 4.97
ACD/KOC (pH 7.4): 51.76
Polar Surface Area: 66 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 269.1±5.0 cm3

Click to predict properties on the Chemicalize site


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