ChemSpider 2D Image | 3-Hydroxy-N-{(6R,9S,12R,15R,18S,23aS)-22-hydroxy-18-isobutyl-2,3,3,5,9,11-hexamethyl-6-[(2S)-3-methyl-2-butanyl]-1,4,7,10,13,16,19-heptaoxo-12-phenylicosahydro-1H,15H-pyrrolo[1,2-g][1,4,7,10,13,16,19]
oxahexaazacyclohenicosin-15-yl}-2-pyridinecarboxamide | C44H62N8O11

3-Hydroxy-N-{(6R,9S,12R,15R,18S,23aS)-22-hydroxy-18-isobutyl-2,3,3,5,9,11-hexamethyl-6-[(2S)-3-methyl-2-butanyl]-1,4,7,10,13,16,19-heptaoxo-12-phenylicosahydro-1H,15H-pyrrolo[1,2-g][1,4,7,10,13,16,19] oxahexaazacyclohenicosin-15-yl}-2-pyridinecarboxamide

  • Molecular FormulaC44H62N8O11
  • Average mass879.010 Da
  • Monoisotopic mass878.453796 Da
  • ChemSpider ID68383844
  • defined stereocentres - 6 of 8 defined stereocentres


More details:






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

2-Pyridinecarboxamide, N-[(6R,9S,12R,15R,18S,23aS)-6-[(1S)-1,2-dimethylpropyl]eicosahydro-22-hydroxy-2,3,3,5,9,11-hexamethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxo-12-phenyl-1H,15H-pyrrolo[1,2 -g][1,4,7,10,13,16,19]oxahexaazacycloheneicosin-15-yl]-3-hydroxy- [ACD/Index Name]
3-Hydroxy-N-{(6R,9S,12R,15R,18S,23aS)-22-hydroxy-18-isobutyl-2,3,3,5,9,11-hexamethyl-6-[(2S)-3-methyl-2-butanyl]-1,4,7,10,13,16,19-heptaoxo-12-phenylicosahydro-1H,15H-pyrrolo[1,2-g][1,4,7,10,13,16,19] oxahexaazacyclohenicosin-15-yl}-2-pyridincarboxamid [German] [ACD/IUPAC Name]
3-Hydroxy-N-{(6R,9S,12R,15R,18S,23aS)-22-hydroxy-18-isobutyl-2,3,3,5,9,11-hexamethyl-6-[(2S)-3-methyl-2-butanyl]-1,4,7,10,13,16,19-heptaoxo-12-phenylicosahydro-1H,15H-pyrrolo[1,2-g][1,4,7,10,13,16,19] oxahexaazacyclohenicosin-15-yl}-2-pyridinecarboxamide [ACD/IUPAC Name]
3-Hydroxy-N-{(6R,9S,12R,15R,18S,23aS)-22-hydroxy-18-isobutyl-2,3,3,5,9,11-hexaméthyl-6-[(2S)-3-méthyl-2-butanyl]-1,4,7,10,13,16,19-heptaoxo-12-phénylicosahydro-1H,15H-pyrrolo[1,2-g][1,4,7,10,13,16,19] oxahexaazacyclohénicosin-15-yl}-2-pyridinecarboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1203.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 187.0±3.0 kJ/mol
Flash Point: 681.5±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 230.0±0.4 cm3
#H bond acceptors: 19
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -2.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 248 Å2
Polarizability: 91.2±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 665.8±5.0 cm3

Click to predict properties on the Chemicalize site






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