ChemSpider 2D Image | N-({(3S,6S,9S,12S,15R)-3-Benzyl-12-[(2R)-2-butanyl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)-L-tyrosine | C45H59N7O10

N-({(3S,6S,9S,12S,15R)-3-Benzyl-12-[(2R)-2-butanyl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)-L-tyrosine

  • Molecular FormulaC45H59N7O10
  • Average mass857.991 Da
  • Monoisotopic mass857.432312 Da
  • ChemSpider ID24687556

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

L-Tyrosine, N-[[[(3S,6S,9S,12S,15R)-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[(1R)-1-methylpropyl]-2,5,8,11,14-pentaoxo-3-(phenylmethyl)-1,4,7,10,13-pentaazacyclononadec-15-yl]amino]carbonyl]- [ACD/Index Name]
N-({(3S,6S,9S,12S,15R)-3-Benzyl-12-[(2R)-2-butanyl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)-L-tyrosin [German] [ACD/IUPAC Name]
N-({(3S,6S,9S,12S,15R)-3-Benzyl-12-[(2R)-2-butanyl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)-L-tyrosine [ACD/IUPAC Name]
N-({(3S,6S,9S,12S,15R)-3-Benzyl-12-[(2R)-2-butanyl]-9-[2-(4-hydroxyphényl)éthyl]-6,7-diméthyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadécan-15-yl}carbamoyl)-L-tyrosine [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1227.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 191.3±3.0 kJ/mol
Flash Point: 696.1±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 230.2±0.4 cm3
#H bond acceptors: 17
#H bond donors: 9
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 1.06
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 256 Å2
Polarizability: 91.3±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 648.9±5.0 cm3

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