ChemSpider 2D Image | N-{(6R,9S,10R,13S,22S,24aS)-18-{[(3S)-1-Azabicyclo[2.2.2]oct-3-ylsulfanyl]methyl}-22-[4-(dimethylamino)benzyl]-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f] pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxy-2-pyridinecarboxamide | C53H67N9O10S

N-{(6R,9S,10R,13S,22S,24aS)-18-{[(3S)-1-Azabicyclo[2.2.2]oct-3-ylsulfanyl]methyl}-22-[4-(dimethylamino)benzyl]-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f] pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxy-2-pyridinecarboxamide

  • Molecular FormulaC53H67N9O10S
  • Average mass1022.218 Da
  • Monoisotopic mass1021.473145 Da
  • ChemSpider ID26329518

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

2-Pyridinecarboxamide, N-[(6R,9S,10R,13S,22S,24aS)-18-[[(3S)-1-azabicyclo[2.2.2]oct-3-ylthio]methyl]-22-[[4-(dimethylamino)phenyl]methyl]-6-ethyldocosahydro-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo- 13-phenyl-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxy- [ACD/Index Name]
N-{(6R,9S,10R,13S,22S,24aS)-18-{[(3S)-1-Azabicyclo[2.2.2]oct-3-ylsulfanyl]methyl}-22-[4-(dimethylamino)benzyl]-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f] pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxy-2-pyridincarboxamid [German] [ACD/IUPAC Name]
N-{(6R,9S,10R,13S,22S,24aS)-18-{[(3S)-1-Azabicyclo[2.2.2]oct-3-ylsulfanyl]methyl}-22-[4-(dimethylamino)benzyl]-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f] pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxy-2-pyridinecarboxamide [ACD/IUPAC Name]
N-{(6R,9S,10R,13S,22S,24aS)-18-{[(3S)-1-Azabicyclo[2.2.2]oct-3-ylsulfanyl]méthyl}-22-[4-(diméthylamino)benzyl]-6-éthyl-10,23-diméthyl-5,8,12,15,17,21,24-heptaoxo-13-phényldocosahydro-12H-pyrido[2,1-f] pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadécin-9-yl}-3-hydroxy-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
120138-50-3 [RN]
N-[(3S,6S,12R,15S,16R,19S)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-
N-[(3S,6S,12R,15S,16R,19S)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hyd
N-[(3S,6S,12R,15S,16R,19S)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
Quinupristin [Wiki]

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

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.663
Molar Refractivity: 272.8±0.4 cm3
#H bond acceptors: 19
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 257 Å2
Polarizability: 108.2±0.5 10-24cm3
Surface Tension: 74.8±5.0 dyne/cm
Molar Volume: 736.4±5.0 cm3

Click to predict properties on the Chemicalize site


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