ChemSpider 2D Image | (14alpha,16beta,17xi)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-hydroxybenzoate | C34H47NO11

(14α,16β,17ξ)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-hydroxybenzoate

  • Molecular FormulaC34H47NO11
  • Average mass645.737 Da
  • Monoisotopic mass645.314941 Da
  • ChemSpider ID4476398

  • defined stereocentres - 8 of 14 defined stereocentres

More details:

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

(14α,16β,17ξ)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-hydroxybenzoate [ACD/IUPAC Name]
(14α,16β,17ξ)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de (14α,16β,17ξ)-8-acétoxy-20-éthyl-3,13-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (14α,16β,17ξ)-8-(acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl ester [ACD/Index Name]
Geniculine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 730.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 395.8±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 163.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 5.17
ACD/KOC (pH 5.5): 88.53
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.06
ACD/KOC (pH 7.4): 172.24
Polar Surface Area: 153 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 467.2±5.0 cm3

Click to predict properties on the Chemicalize site


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