ChemSpider 2D Image | (1E,3S,4E,6S,7E,9R,10E,12S,13E,15S,17E,23S)-9-Benzyl-6-(3-carbamimidamidopropyl)-2,5,8,11,14,17-hexahydroxy-15-({(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]hexylidene}amino)-12-(1H-imidazol-1-ylmeth yl)-3-(1H-indol-3-ylmethyl)-1,4,7,10,13,18-hexaazacyclotricosa-1,4,7,10,13,17-hexaene-23-carboxylic acid | C50H68N14O10

(1E,3S,4E,6S,7E,9R,10E,12S,13E,15S,17E,23S)-9-Benzyl-6-(3-carbamimidamidopropyl)-2,5,8,11,14,17-hexahydroxy-15-({(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]hexylidene}amino)-12-(1H-imidazol-1-ylmeth yl)-3-(1H-indol-3-ylmethyl)-1,4,7,10,13,18-hexaazacyclotricosa-1,4,7,10,13,17-hexaene-23-carboxylic acid

  • Molecular FormulaC50H68N14O10
  • Average mass1025.163 Da
  • Monoisotopic mass1024.524292 Da
  • ChemSpider ID57642934

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1E,3S,4E,6S,7E,9R,10E,12S,13E,15S,17E,23S)-9-Benzyl-6-(3-carbamimidamidopropyl)-2,5,8,11,14,17-hexahydroxy-15-({(2S)-1-hydroxy-2-[(1-hydroxyethyliden)amino]hexyliden}amino)-12-(1H-imidazol-1-ylmethyl )-3-(1H-indol-3-ylmethyl)-1,4,7,10,13,18-hexaazacyclotricosa-1,4,7,10,13,17-hexaen-23-carbonsäure [German] [ACD/IUPAC Name]
(1E,3S,4E,6S,7E,9R,10E,12S,13E,15S,17E,23S)-9-Benzyl-6-(3-carbamimidamidopropyl)-2,5,8,11,14,17-hexahydroxy-15-({(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]hexylidene}amino)-12-(1H-imidazol-1-ylmeth yl)-3-(1H-indol-3-ylmethyl)-1,4,7,10,13,18-hexaazacyclotricosa-1,4,7,10,13,17-hexaene-23-carboxylic acid [ACD/IUPAC Name]
1,4,7,10,13,18-Hexaazacyclotricosa-1,4,7,10,13,17-hexaene-23-carboxylic acid, 6-[3-[(aminoiminomethyl)amino]propyl]-2,5,8,11,14,17-hexahydroxy-15-[[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]hexylid ene]amino]-12-(1H-imidazol-1-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(phenylmethyl)-, (1E,3S,4E,6S,7E,9R,10E,12S,13E,15S,17E,23S)- [ACD/Index Name]
Acide (1E,3S,4E,6S,7E,9R,10E,12S,13E,15S,17E,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-2,5,8,11,14,17-hexahydroxy-15-({(2S)-1-hydroxy-2-[(1-hydroxyéthylidène)amino]hexylidène}amino)-12-(1H-imidazol-1- ylméthyl)-3-(1H-indol-3-ylméthyl)-1,4,7,10,13,18-hexaazacyclotricosa-1,4,7,10,13,17-hexaène-23-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1320.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 208.1±3.0 kJ/mol
Flash Point: 752.4±37.1 °C
Index of Refraction: 1.675
Molar Refractivity: 269.8±0.5 cm3
#H bond acceptors: 24
#H bond donors: 14
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -1.91
ACD/LogD (pH 5.5): -4.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 394 Å2
Polarizability: 106.9±0.5 10-24cm3
Surface Tension: 62.4±7.0 dyne/cm
Molar Volume: 718.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement