Found 1 result

Search term: AZGKKFZISNZDCK-GZKQBEFDSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-{[(4-{[{4-[(11beta,17beta)-17-hydroxy-3-oxo-17-(prop-1-yn-1-yl)estra-4,9-dien-11-yl]phenyl}(methyl)amino]methyl}benzoyl)amino]methyl}benzoic acid | C44H46N2O5

3-{[(4-{[{4-[(11β,17β)-17-hydroxy-3-oxo-17-(prop-1-yn-1-yl)estra-4,9-dien-11-yl]phenyl}(methyl)amino]methyl}benzoyl)amino]methyl}benzoic acid

  • Molecular FormulaC44H46N2O5
  • Average mass682.846 Da
  • Monoisotopic mass682.340698 Da
  • ChemSpider ID23287521

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-{[(4-{[{4-[(11β,17β)-17-hydroxy-3-oxo-17-(prop-1-yn-1-yl)estra-4,9-dien-11-yl]phenyl}(methyl)amino]methyl}benzoyl)amino]methyl}benzoic acid
3-{[(4-{[{4-[(8S,11R,13S,14S,17S)-17-Hydroxy-13-methyl-3-oxo-17-(1-propin-1-yl)-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl}(methyl)amino]methyl}benzoyl)amino]m ethyl}benzoesäure [German] [ACD/IUPAC Name]
3-{[(4-{[{4-[(8S,11R,13S,14S,17S)-17-Hydroxy-13-methyl-3-oxo-17-(1-propyn-1-yl)-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl}(methyl)amino]methyl}benzoyl)amino]m ethyl}benzoic acid [ACD/IUPAC Name]
Acide 3-{[(4-{[{4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-méthyl-3-oxo-17-(1-propyn-1-yl)-2,3,6,7,8,11,12,13,14,15,16,17-dodécahydro-1H-cyclopenta[a]phénanthrén-11-yl]phényl}(méthyl)amino]méthyl}benzoyl)a mino]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[4-[[[4-[(11β,17β)-17-hydroxy-3-oxo-17-(1-propyn-1-yl)estra-4,9-dien-11-yl]phenyl]methylamino]methyl]benzoyl]amino]methyl]- [ACD/Index Name]
3-{[4-({[4-((9S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl)-phenyl]-methyl-amino}-methyl)-benzoylamino]-methyl}-benzoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL442255/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 930.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.8±3.0 kJ/mol
Flash Point: 516.7±34.3 °C
Index of Refraction: 1.674
Molar Refractivity: 196.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 7516.79
ACD/KOC (pH 5.5): 8213.68
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 241.91
ACD/KOC (pH 7.4): 264.34
Polar Surface Area: 107 Å2
Polarizability: 77.9±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 523.6±5.0 cm3

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