ChemSpider 2D Image | (5S,10R)-N-{2-[2-Amino-4-(3,5,8-trihydroxy-4-oxo-1,4-dihydro-6-quinolinyl)-1H-imidazol-5-yl]ethyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide | C24H22Br2N6O8

(5S,10R)-N-{2-[2-Amino-4-(3,5,8-trihydroxy-4-oxo-1,4-dihydro-6-quinolinyl)-1H-imidazol-5-yl]ethyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

  • Molecular FormulaC24H22Br2N6O8
  • Average mass682.275 Da
  • Monoisotopic mass679.986572 Da
  • ChemSpider ID25055453
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5S,10R)-N-{2-[2-Amino-4-(3,5,8-trihydroxy-4-oxo-1,4-dihydro-6-chinolinyl)-1H-imidazol-5-yl]ethyl}-7,9-dibrom-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-carboxamid [German] [ACD/IUPAC Name]
(5S,10R)-N-{2-[2-Amino-4-(3,5,8-trihydroxy-4-oxo-1,4-dihydro-6-quinoléinyl)-1H-imidazol-5-yl]éthyl}-7,9-dibromo-10-hydroxy-8-méthoxy-1-oxa-2-azaspiro[4.5]déca-2,6,8-triène-3-carboxamide [French] [ACD/IUPAC Name]
(5S,10R)-N-{2-[2-Amino-4-(3,5,8-trihydroxy-4-oxo-1,4-dihydro-6-quinolinyl)-1H-imidazol-5-yl]ethyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide [ACD/IUPAC Name]
1-Oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, 7,9-dibromo-N-[2-[5-(1,4-dihydro-3,5,8-trihydroxy-4-oxo-6-quinolinyl)-2,3-dihydro-2-imino-1H-imidazol-4-yl]ethyl]-10-hydroxy-8-methoxy-, (5S,10R)- [ACD/Index Name]
CERATINADIN B

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.825
Molar Refractivity: 140.9±0.5 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 32.70
ACD/KOC (pH 5.5): 215.25
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 253.79
ACD/KOC (pH 7.4): 1670.73
Polar Surface Area: 218 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 85.5±7.0 dyne/cm
Molar Volume: 322.2±7.0 cm3

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