ChemSpider 2D Image | calafianin | C22H20Br2N4O8

calafianin

  • Molecular FormulaC22H20Br2N4O8
  • Average mass628.224 Da
  • Monoisotopic mass625.964783 Da
  • ChemSpider ID9356254

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S,2S,6R,1'''S,2'''S,6'''R)-N,N'-1,4-Butanediylbis(4-bromo-5-oxo-4'H-spiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-[1,2]oxazole]-3'-carboxamide) [ACD/IUPAC Name]
calafianin
Spiro[isoxazole-5(4H),2'-[7]oxabicyclo[4.1.0]hept[3]ene]-3-carboxamide, N,N'-1,4-butanediylbis[4'-bromo-5'-oxo-, (1'S,5S,6'R,1''''S,5'''S,6''''R)- [ACD/Index Name]
(+)-calafianin

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.838
Molar Refractivity: 126.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 38.46
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.15
ACD/KOC (pH 7.4): 38.45
Polar Surface Area: 161 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 87.0±7.0 dyne/cm
Molar Volume: 284.9±7.0 cm3

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