ChemSpider 2D Image | (2S)-2-{(2R,5S)-6-[(2E,6E)-4,6-Dimethyl-5-oxo-2,6-octadien-2-yl]-2-hydroxy-5-methyltetrahydro-2H-pyran-2-yl}-2-hydroxy-N-[(4aR,7S,10R,16aR,19R,22S,23S)-6-hydroxy-19-[(1S)-1-hydroxyethyl]-22-isopropyl- 7-(methoxymethyl)-9,10-dimethyl-5,8,11,17,20,24-hexaoxodocosahydro-13H,22H-dipyridazino[6,1-f:6',1'-o][1,4,7,10,13,16]oxapentaazacyclononadecin-23-yl]butanamide | C48H78N8O15

(2S)-2-{(2R,5S)-6-[(2E,6E)-4,6-Dimethyl-5-oxo-2,6-octadien-2-yl]-2-hydroxy-5-methyltetrahydro-2H-pyran-2-yl}-2-hydroxy-N-[(4aR,7S,10R,16aR,19R,22S,23S)-6-hydroxy-19-[(1S)-1-hydroxyethyl]-22-isopropyl- 7-(methoxymethyl)-9,10-dimethyl-5,8,11,17,20,24-hexaoxodocosahydro-13H,22H-dipyridazino[6,1-f:6',1'-o][1,4,7,10,13,16]oxapentaazacyclononadecin-23-yl]butanamide

  • Molecular FormulaC48H78N8O15
  • Average mass1007.177 Da
  • Monoisotopic mass1006.558655 Da
  • ChemSpider ID9796916

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 13 defined stereocentres

More details:

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(2S)-2-{(2R,5S)-6-[(2E,6E)-4,6-Dimethyl-5-oxo-2,6-octadien-2-yl]-2-hydroxy-5-methyltetrahydro-2H-pyran-2-yl}-2-hydroxy-N-[(4aR,7S,10R,16aR,19R,22S,23S)-6-hydroxy-19-[(1S)-1-hydroxyethyl]-22-isopropyl- 7-(methoxymethyl)-9,10-dimethyl-5,8,11,17,20,24-hexaoxodocosahydro-13H,22H-dipyridazino[6,1-f:6',1'-o][1,4,7,10,13,16]oxapentaazacyclononadecin-23-yl]butanamid [German] [ACD/IUPAC Name]
(2S)-2-{(2R,5S)-6-[(2E,6E)-4,6-Dimethyl-5-oxo-2,6-octadien-2-yl]-2-hydroxy-5-methyltetrahydro-2H-pyran-2-yl}-2-hydroxy-N-[(4aR,7S,10R,16aR,19R,22S,23S)-6-hydroxy-19-[(1S)-1-hydroxyethyl]-22-isopropyl- 7-(methoxymethyl)-9,10-dimethyl-5,8,11,17,20,24-hexaoxodocosahydro-13H,22H-dipyridazino[6,1-f:6',1'-o][1,4,7,10,13,16]oxapentaazacyclononadecin-23-yl]butanamide [ACD/IUPAC Name]
(2S)-2-{(2R,5S)-6-[(2E,6E)-4,6-Diméthyl-5-oxo-2,6-octadién-2-yl]-2-hydroxy-5-méthyltétrahydro-2H-pyran-2-yl}-2-hydroxy-N-[(4aR,7S,10R,16aR,19R,22S,23S)-6-hydroxy-19-[(1S)-1-hydroxyéthyl]-22-isopropyl- 7-(méthoxyméthyl)-9,10-diméthyl-5,8,11,17,20,24-hexaoxodocosahydro-13H,22H-dipyridazino[6,1-f:6',1'-o][1,4,7,10,13,16]oxapentaazacyclononadécin-23-yl]butanamide [French] [ACD/IUPAC Name]
kettapeptin

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.592
Molar Refractivity: 257.7±0.4 cm3
#H bond acceptors: 23
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -2.12
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.16
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.89
Polar Surface Area: 306 Å2
Polarizability: 102.2±0.5 10-24cm3
Surface Tension: 64.9±5.0 dyne/cm
Molar Volume: 761.0±5.0 cm3

Click to predict properties on the Chemicalize site


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