Found 2 results

Search term: MF = 'C_{55}H_{81}N_{7}O_{13}'
ChemSpider 2D Image | benzyl N-[(1R)-1-[[(3S,6S,8S,12S,13R,16S,20S,23S)-12-hydroxy-3-isobutyl-8,13-diisopropyl-20-[(4-methoxyphenyl)methyl]-6,21-dimethyl-2,5,7,10,15,19,22-heptaoxo-9-oxa-1,4,14,18,21-pentazabicyclo[21.3.0]hexacosan-16-yl]carbamoyl]-3-methyl-butyl]-N-methyl-carbamate | C55H81N7O13

benzyl N-[(1R)-1-[[(3S,6S,8S,12S,13R,16S,20S,23S)-12-hydroxy-3-isobutyl-8,13-diisopropyl-20-[(4-methoxyphenyl)methyl]-6,21-dimethyl-2,5,7,10,15,19,22-heptaoxo-9-oxa-1,4,14,18,21-pentazabicyclo[21.3.0]hexacosan-16-yl]carbamoyl]-3-methyl-butyl]-N-methyl-carbamate

  • Molecular FormulaC55H81N7O13
  • Average mass1048.271 Da
  • Monoisotopic mass1047.589233 Da
  • ChemSpider ID8947754

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

[(2R)-1-{[(3S,7S,10R,11S,15S,17S,20S,25aS)-11-Hydroxy-20-isobutyl-10,15-diisopropyl-3-(4-méthoxybenzyl)-2,17-diméthyl-1,4,8,13,16,18,21-heptaoxodocosahydro-1H,15H-pyrrolo[1,2-i][1,6,9,12,15,19]oxapent aazacyclotricosin-7-yl]amino}-4-méthyl-1-oxo-2-pentanyl]méthylcarbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl-[(2R)-1-{[(3S,7S,10R,11S,15S,17S,20S,25aS)-11-hydroxy-20-isobutyl-10,15-diisopropyl-3-(4-methoxybenzyl)-2,17-dimethyl-1,4,8,13,16,18,21-heptaoxodocosahydro-1H,15H-pyrrolo[1,2-i][1,6,9,12,15,19] oxapentaazacyclotricosin-7-yl]amino}-4-methyl-1-oxo-2-pentanyl]methylcarbamat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1219.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 189.9±3.0 kJ/mol
Flash Point: 691.5±34.3 °C
Index of Refraction: 1.577
Molar Refractivity: 280.3±0.4 cm3
#H bond acceptors: 20
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.54
ACD/KOC (pH 5.5): 888.86
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.53
ACD/KOC (pH 7.4): 888.74
Polar Surface Area: 259 Å2
Polarizability: 111.1±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 846.0±5.0 cm3

Click to predict properties on the Chemicalize site


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