ChemSpider 2D Image | (2R)-N-[(4aR,7S,16aS,19R,22S,23S)-6,18-Dihydroxy-7-(methoxymethyl)-19,22-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] -2-[(2S,5S)-5-hexyl-2-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-2-hydroxypropanamide | C38H64N8O14

(2R)-N-[(4aR,7S,16aS,19R,22S,23S)-6,18-Dihydroxy-7-(methoxymethyl)-19,22-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] -2-[(2S,5S)-5-hexyl-2-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-2-hydroxypropanamide

  • Molecular FormulaC38H64N8O14
  • Average mass856.960 Da
  • Monoisotopic mass856.454224 Da
  • ChemSpider ID26352930

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2R)-N-[(4aR,7S,16aS,19R,22S,23S)-6,18-Dihydroxy-7-(methoxymethyl)-19,22-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] -2-[(2S,5S)-5-hexyl-2-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-2-hydroxypropanamid [German] [ACD/IUPAC Name]
(2R)-N-[(4aR,7S,16aS,19R,22S,23S)-6,18-Dihydroxy-7-(methoxymethyl)-19,22-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] -2-[(2S,5S)-5-hexyl-2-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-2-hydroxypropanamide [ACD/IUPAC Name]
(2R)-N-[(4aR,7S,16aS,19R,22S,23S)-6,18-Dihydroxy-7-(méthoxyméthyl)-19,22-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] -2-[(2S,5S)-5-hexyl-2-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]-2-hydroxypropanamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1241098/

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: 1.604
Molar Refractivity: 212.0±0.4 cm3
#H bond acceptors: 22
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -3.62
ACD/LogD (pH 5.5): -3.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 289 Å2
Polarizability: 84.0±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 616.1±5.0 cm3

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