Found 24 results

Search term: MF = 'C_{36}H_{49}NO_{9}'
ChemSpider 2D Image | (1alpha,3alpha,6alpha,9xi,10alpha,14alpha,16beta,17S)-14-Acetoxy-20-ethyl-3-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-8-yl (2E)-3-phenylacrylate | C36H49NO9

(1α,3α,6α,9ξ,10α,14α,16β,17S)-14-Acetoxy-20-ethyl-3-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-8-yl (2E)-3-phenylacrylate

  • Molecular FormulaC36H49NO9
  • Average mass639.776 Da
  • Monoisotopic mass639.340759 Da
  • ChemSpider ID9988928

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 14 defined stereocentres

More details:

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

(1α,3α,6α,9ξ,10α,14α,16β,17S)-14-Acetoxy-20-ethyl-3-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-8-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(1α,3α,6α,9ξ,10α,14α,16β,17S)-14-Acetoxy-20-ethyl-3-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-8-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(2E)-3-Phénylacrylate de (1α,3α,6α,9ξ,10α,14α,16β,17S)-14-acétoxy-20-éthyl-3-hydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-8-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (1α,3α,6α,9ξ,10α,14α,16β,17S)-14-(acetyloxy)-20-ethyl-3-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-8-yl ester, (2E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 697.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.5±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 169.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 23.39
ACD/KOC (pH 5.5): 251.59
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 61.03
ACD/KOC (pH 7.4): 656.37
Polar Surface Area: 113 Å2
Polarizability: 67.1±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 498.9±5.0 cm3

Click to predict properties on the Chemicalize site


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