ChemSpider 2D Image | (1alpha,3alpha,6alpha,7beta,14alpha,16beta)-8-Acetoxy-20-formyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate | C35H47NO13

(1α,3α,6α,7β,14α,16β)-8-Acetoxy-20-formyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate

  • Molecular FormulaC35H47NO13
  • Average mass689.747 Da
  • Monoisotopic mass689.304749 Da
  • ChemSpider ID8993705

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(1α,3α,6α,7β,14α,16β)-8-Acetoxy-20-formyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
(1α,3α,6α,7β,14α,16β)-8-Acetoxy-20-formyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de (1α,3α,6α,7β,14α,16β)-8-acétoxy-20-formyl-3,13-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, (1α,3α,6α,7β,14α,16β)-8-(acetyloxy)-20-formyl-3,13-dihydroxy-1,6,16-trimethoxy-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: 1.4±0.1 g/cm3
Boiling Point: 781.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.2±3.0 kJ/mol
Flash Point: 426.3±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 170.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -0.84
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 49.70
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.64
ACD/KOC (pH 7.4): 49.70
Polar Surface Area: 169 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 494.2±5.0 cm3

Click to predict properties on the Chemicalize site


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