Found 34 results

Search term: MF = 'C_{33}H_{47}NO_{9}'
ChemSpider 2D Image | (1alpha,5xi,6alpha,9xi,10alpha,14alpha,16beta)-20-Ethyl-1,8-dihydroxy-6,16-dimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate | C33H47NO9

(1α,5ξ,6α,9ξ,10α,14α,16β)-20-Ethyl-1,8-dihydroxy-6,16-dimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate

  • Molecular FormulaC33H47NO9
  • Average mass601.728 Da
  • Monoisotopic mass601.325073 Da
  • ChemSpider ID9321538

  • defined stereocentres - 9 of 13 defined stereocentres

More details:

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

(1α,5ξ,6α,9ξ,10α,14α,16β)-20-Ethyl-1,8-dihydroxy-6,16-dimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
(1α,5ξ,6α,9ξ,10α,14α,16β)-20-Ethyl-1,8-dihydroxy-6,16-dimethoxy-4-(methoxymethyl)aconitan-14-yl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de (1α,5ξ,6α,9ξ,10α,14α,16β)-20-éthyl-1,8-dihydroxy-6,16-diméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, (1α,5ξ,6α,9ξ,10α,14α,16β)-20-ethyl-1,8-dihydroxy-6,16-dimethoxy-4-(methoxymethyl)aconitan-14-yl ester [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: 700.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 377.6±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 156.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.63
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 17.53
ACD/KOC (pH 7.4): 242.55
Polar Surface Area: 116 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 456.4±5.0 cm3

Click to predict properties on the Chemicalize site


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