ChemSpider 2D Image | (1alpha,3alpha,6alpha,10alpha,13alpha,14alpha,15alpha,16beta,17xi)-3,15-Diacetoxy-20-ethyl-8,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate | C36H49NO12

(1α,3α,6α,10α,13α,14α,15α,16β,17ξ)-3,15-Diacetoxy-20-ethyl-8,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

  • Molecular FormulaC36H49NO12
  • Average mass687.774 Da
  • Monoisotopic mass687.325500 Da
  • ChemSpider ID170428

  • defined stereocentres - 12 of 15 defined stereocentres

More details:

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

(1α,3α,6α,10α,13α,14α,15α,16β,17ξ)-3,15-Diacetoxy-20-ethyl-8,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,3α,6α,10α,13α,14α,15α,16β,17ξ)-3,15-Diacetoxy-20-ethyl-8,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3,15-diacetate 14-benzoate, (1α,3α,6α,10α,13α,14α,15α,16β,17ξ)- [ACD/Index Name]
Benzoate de (1α,3α,6α,10α,13α,14α,15α,16β,17ξ)-3,15-diacétoxy-20-éthyl-8,13-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
119347-27-2 [RN]
3,15-Daba
3,15-Diacetylbenzoylaconine
Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3,15-diacetate 14-benzoate, (1α,3α,6α,14α,15α,16β)-
Picraconitine 3,15-diacetate
Polyschistine D 15-acetate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 717.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 387.9±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 172.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 21.18
ACD/KOC (pH 5.5): 275.67
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.63
ACD/KOC (pH 7.4): 411.71
Polar Surface Area: 160 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 505.7±5.0 cm3

Click to predict properties on the Chemicalize site


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