ChemSpider 2D Image | CERATINADIN A | C24H21Br2N5O8

CERATINADIN A

  • Molecular FormulaC24H21Br2N5O8
  • Average mass667.260 Da
  • Monoisotopic mass664.975647 Da
  • ChemSpider ID25029063

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

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

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.786
Molar Refractivity: 139.9±0.5 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 98.55
ACD/KOC (pH 5.5): 868.03
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 26.61
ACD/KOC (pH 7.4): 234.37
Polar Surface Area: 188 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 78.5±7.0 dyne/cm
Molar Volume: 331.6±7.0 cm3

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