ChemSpider 2D Image | 3-Hydroxy-N-[(6S,9S,12S,15R,16S,19R,23R,24aR)-23-hydroxy-19-isobutyl-2,5,9,11,15-pentamethyl-6-(3-methyl-2-butanyl)-1,4,7,10,13,17,20-heptaoxo-12-phenyldocosahydro-1H-pyrrolo[2,1-o][1,4,7,10,13,16,19] oxahexaazacyclodocosin-16-yl]-2-pyridinecarboxamide | C44H62N8O11

3-Hydroxy-N-[(6S,9S,12S,15R,16S,19R,23R,24aR)-23-hydroxy-19-isobutyl-2,5,9,11,15-pentamethyl-6-(3-methyl-2-butanyl)-1,4,7,10,13,17,20-heptaoxo-12-phenyldocosahydro-1H-pyrrolo[2,1-o][1,4,7,10,13,16,19] oxahexaazacyclodocosin-16-yl]-2-pyridinecarboxamide

  • Molecular FormulaC44H62N8O11
  • Average mass879.010 Da
  • Monoisotopic mass878.453796 Da
  • ChemSpider ID28481637

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

2-Pyridinecarboxamide, N-[(6S,9S,12S,15R,16S,19R,23R,24aR)-6-(1,2-dimethylpropyl)docosahydro-23-hydroxy-2,5,9,11,15-pentamethyl-19-(2-methylpropyl)-1,4,7,10,13,17,20-heptaoxo-12-phenyl-1H-pyrrolo[2,1- o][1,4,7,10,13,16,19]oxahexaazacyclodocosin-16-yl]-3-hydroxy- [ACD/Index Name]
3-Hydroxy-N-[(6S,9S,12S,15R,16S,19R,23R,24aR)-23-hydroxy-19-isobutyl-2,5,9,11,15-pentamethyl-6-(3-methyl-2-butanyl)-1,4,7,10,13,17,20-heptaoxo-12-phenyldocosahydro-1H-pyrrolo[2,1-o][1,4,7,10,13,16,19] oxahexaazacyclodocosin-16-yl]-2-pyridincarboxamid [German] [ACD/IUPAC Name]
3-Hydroxy-N-[(6S,9S,12S,15R,16S,19R,23R,24aR)-23-hydroxy-19-isobutyl-2,5,9,11,15-pentamethyl-6-(3-methyl-2-butanyl)-1,4,7,10,13,17,20-heptaoxo-12-phenyldocosahydro-1H-pyrrolo[2,1-o][1,4,7,10,13,16,19] oxahexaazacyclodocosin-16-yl]-2-pyridinecarboxamide [ACD/IUPAC Name]
3-Hydroxy-N-[(6S,9S,12S,15R,16S,19R,23R,24aR)-23-hydroxy-19-isobutyl-2,5,9,11,15-pentaméthyl-6-(3-méthyl-2-butanyl)-1,4,7,10,13,17,20-heptaoxo-12-phényldocosahydro-1H-pyrrolo[2,1-o][1,4,7,10,13,16,19] oxahexaazacyclodocosin-16-yl]-2-pyridinecarboxamide [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: 1213.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 188.9±3.0 kJ/mol
Flash Point: 687.9±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: -0.74
ACD/LogD (pH 5.5): -2.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.04
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: 66.0±5.0 dyne/cm
Molar Volume: 666.0±5.0 cm3

Click to predict properties on the Chemicalize site


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