ChemSpider 2D Image | jesaconitine | C35H49NO12

jesaconitine

  • Molecular FormulaC35H49NO12
  • Average mass675.763 Da
  • Monoisotopic mass675.325500 Da
  • ChemSpider ID390343

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(1a,3a,6a,14a,15a,16b)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol 8-Acetate 14-(4-Methoxybenzoate)
(1α,3α,6α,14α,15α,16β)-8-Acetoxy-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate [ACD/IUPAC Name]
(1α,3α,6α,14α,15α,16β)-8-Acetoxy-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-4-methoxybenzoat [German] [ACD/IUPAC Name]
16298-90-1 [RN]
4-Méthoxybenzoate de (1α,3α,6α,14α,15α,16β)-8-acétoxy-20-éthyl-3,13,15-trihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, (1α,3α,6α,14α,15α,16β)-8-(acetyloxy)-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl ester [ACD/Index Name]
jesaconitine

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

C08692 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 748.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 406.2±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 169.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 5.36
ACD/KOC (pH 5.5): 97.48
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.70
ACD/KOC (pH 7.4): 176.53
Polar Surface Area: 163 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 489.7±5.0 cm3

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