ChemSpider 2D Image | (2S,5S,8S,11S,14S,17S,20S)-11-(2-Amino-2-oxoethyl)-8-benzyl-14-(2-carboxyethyl)-17-(4-hydroxybenzyl)-2-(hydroxymethyl)-5-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptaazac yclotricosane-20-carboxylic acid | C41H50N10O14

(2S,5S,8S,11S,14S,17S,20S)-11-(2-Amino-2-oxoethyl)-8-benzyl-14-(2-carboxyethyl)-17-(4-hydroxybenzyl)-2-(hydroxymethyl)-5-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptaazac yclotricosane-20-carboxylic acid

  • Molecular FormulaC41H50N10O14
  • Average mass906.894 Da
  • Monoisotopic mass906.350769 Da
  • ChemSpider ID392926

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,5S,8S,11S,14S,17S,20S)-11-(2-Amino-2-oxoethyl)-8-benzyl-14-(2-carboxyethyl)-17-(4-hydroxybenzyl)-2-(hydroxymethyl)-5-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptaazac yclotricosan-20-carbonsäure [German] [ACD/IUPAC Name]
(2S,5S,8S,11S,14S,17S,20S)-11-(2-Amino-2-oxoethyl)-8-benzyl-14-(2-carboxyethyl)-17-(4-hydroxybenzyl)-2-(hydroxymethyl)-5-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptaazac yclotricosane-20-carboxylic acid [ACD/IUPAC Name]
1,4,7,10,13,16,19-Heptaazacyclotricosane-6-propanoic acid, 9-(2-amino-2-oxoethyl)-23-carboxy-18-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-12-(p henylmethyl)-, (3S,6S,9S,12S,15S,18S,23S)- [ACD/Index Name]
Acide (2S,5S,8S,11S,14S,17S,20S)-11-(2-amino-2-oxoéthyl)-8-benzyl-14-(2-carboxyéthyl)-17-(4-hydroxybenzyl)-2-(hydroxyméthyl)-5-(1H-imidazol-5-ylméthyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-hep taazacyclotricosane-20-carboxylique [French] [ACD/IUPAC Name]
p

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1601.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 262.4±3.0 kJ/mol
Flash Point: 922.5±34.3 °C
Index of Refraction: 1.564
Molar Refractivity: 220.8±0.3 cm3
#H bond acceptors: 24
#H bond donors: 14
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -5.97
ACD/LogD (pH 5.5): -8.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 391 Å2
Polarizability: 87.5±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 678.5±3.0 cm3

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