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

20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate

  • Molecular FormulaC32H44N2O8
  • Average mass584.700 Da
  • Monoisotopic mass584.309753 Da
  • ChemSpider ID3749

More details:

Date of deprecation: 18:59, Jul 23, 2015
Reason for deprecation: Deprecate record: 12 undefined stereocentres

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Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(1E)-N-(2-{[(20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl)oxy]carbonyl}phenyl)ethanimidic acid [ACD/IUPAC Name]
(1E)-N-(2-{[(20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl)oxy]carbonyl}phenyl)ethanimidsäure [German] [ACD/IUPAC Name]
20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate [ACD/IUPAC Name]
20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl-2-acetamidobenzoat [German] [ACD/IUPAC Name]
2-Acétamidobenzoate de 20-éthyl-8,9-dihydroxy-1,14,16-triméthoxyaconitan-4-yle [French] [ACD/IUPAC Name]
Acide (1E)-N-(2-{[(20-éthyl-8,9-dihydroxy-1,14,16-triméthoxyaconitan-4-yl)oxy]carbonyl}phényl)éthanimidique [French] [ACD/IUPAC Name]
Benzoic acid, 2-(acetylamino)-, 20-ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl ester [ACD/Index Name]
Benzoic acid, 2-[[(1E)-1-hydroxyethylidene]amino]-, 20-ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl ester [ACD/Index Name]
20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-(acetylamino)benzoate

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

AIDS128893 [DBID]
AIDS-128893 [DBID]
BAS 00462417 [DBID]
NSC304666 [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: 720.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 389.7±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 152.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 22.26
ACD/KOC (pH 5.5): 239.48
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.83
ACD/KOC (pH 7.4): 654.50
Polar Surface Area: 127 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 432.3±5.0 cm3

Click to predict properties on the Chemicalize site