ChemSpider 2D Image | (5alpha,14beta,16beta)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate | C32H44N2O8

(5α,14β,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate

  • Molecular FormulaC32H44N2O8
  • Average mass584.700 Da
  • Monoisotopic mass584.309753 Da
  • ChemSpider ID21185290

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1E)-N-[2-({[(1α,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl]oxy}carbonyl)phenyl]ethanimidic acid [ACD/IUPAC Name]
(1E)-N-[2-({[(1α,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl]oxy}carbonyl)phenyl]ethanimidsäure [German] [ACD/IUPAC Name]
(1α,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate [ACD/IUPAC Name]
(1α,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl-2-acetamidobenzoat [German] [ACD/IUPAC Name]
(5α,14β,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate [ACD/IUPAC Name]
(5α,14β,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl-2-acetamidobenzoat [German] [ACD/IUPAC Name]
2-Acétamidobenzoate de (1α,14α,16β)-20-éthyl-8,9-dihydroxy-1,14,16-triméthoxyaconitan-4-yle [French] [ACD/IUPAC Name]
2-Acétamidobenzoate de (5α,14β,16β)-20-éthyl-8,9-dihydroxy-1,14,16-triméthoxyaconitan-4-yle [French] [ACD/IUPAC Name]
32854-75-4 [RN]
Acide (1E)-N-[2-({[(1α,14α,16β)-20-éthyl-8,9-dihydroxy-1,14,16-triméthoxyaconitan-4-yl]oxy}carbonyl)phényl]éthanimidique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y4M5974F7Z [DBID]
UNII:Y4M5974F7Z [DBID]
UNII-Y4M5974F7Z [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 710.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 383.7±35.7 °C
Index of Refraction: 1.681
Molar Refractivity: 149.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 30.88
ACD/KOC (pH 5.5): 275.09
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 76.03
ACD/KOC (pH 7.4): 677.33
Polar Surface Area: 130 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 394.9±7.0 cm3

Click to predict properties on the Chemicalize site


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