ChemSpider 2D Image | (1alpha,3alpha,6alpha,10alpha,13alpha,14alpha,16beta,17xi)-20-Ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-15-oxoaconitan-14-yl 4-methoxybenzoate | C33H45NO10

(1α,3α,6α,10α,13α,14α,16β,17ξ)-20-Ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-15-oxoaconitan-14-yl 4-methoxybenzoate

  • Molecular FormulaC33H45NO10
  • Average mass615.711 Da
  • Monoisotopic mass615.304321 Da
  • ChemSpider ID177084

  • defined stereocentres - 11 of 14 defined stereocentres

More details:

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

(1α,3α,6α,10α,13α,14α,16β,17ξ)-20-Ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-15-oxoaconitan-14-yl 4-methoxybenzoate [ACD/IUPAC Name]
(1α,3α,6α,10α,13α,14α,16β,17ξ)-20-Ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-15-oxoaconitan-14-yl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de (1α,3α,6α,10α,13α,14α,16β,17ξ)-20-éthyl-3,13-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)-15-oxoaconitan-14-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, (1α,3α,6α,10α,13α,14α,16β,17ξ)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-15-oxoaconitan-14-yl ester [ACD/Index Name]
16298-91-2 [RN]
Aconitan-15-one, 3,13-dihydroxy-20-ethyl-14-((4-methoxybenzoyl)oxy)-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-α,3-α,6-α,14-α,16-β)-
Pyrojesaconitine (8CI)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 723.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 391.2±32.9 °C
Index of Refraction: 1.607
Molar Refractivity: 156.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.75
ACD/KOC (pH 5.5): 29.55
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 11.85
ACD/KOC (pH 7.4): 199.80
Polar Surface Area: 133 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 454.2±5.0 cm3

Click to predict properties on the Chemicalize site


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