ChemSpider 2D Image | Nepaline | C36H51NO12

Nepaline

  • Molecular FormulaC36H51NO12
  • Average mass689.790 Da
  • Monoisotopic mass689.341125 Da
  • ChemSpider ID390354
  • defined stereocentres - 13 of 14 defined stereocentres


More details:






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

(1a,3a,6a,14a,16b)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14-tetrol 8-Acetate 14-(3,4-Dimethoxybenzoate)
(1α,3α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate
(1α,3α,6α,14α,16β)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
(1α,3α,6α,14α,16β)-8-Acetoxy-20-ethyl-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,14α,16β)-8-acétoxy-20-éthyl-3,13-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
Acraconitine
Benzoic acid, 3,4-dimethoxy-, (1α,3α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl ester [ACD/Index Name]
English aconitine
Feraconitine
Nepal aconitine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08704 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 741.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 402.3±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 174.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 5.67
ACD/KOC (pH 5.5): 95.26
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.80
ACD/KOC (pH 7.4): 214.83
Polar Surface Area: 152 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 513.4±5.0 cm3

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