ChemSpider 2D Image | 4-{(11aR)-3,11a-Di[(2S)-2-butanyl]-2,4-dihydroxy-5-oxido-1-oxo-1,11a-dihydro-2H-pyrazino[1,2-b][1,4,2]benzodioxazin-9-yl}-5,6-dihydroxy-2,3,4'-biphenyltriyl triacetate | C36H38N2O14

4-{(11aR)-3,11a-Di[(2S)-2-butanyl]-2,4-dihydroxy-5-oxido-1-oxo-1,11a-dihydro-2H-pyrazino[1,2-b][1,4,2]benzodioxazin-9-yl}-5,6-dihydroxy-2,3,4'-biphenyltriyl triacetate

  • Molecular FormulaC36H38N2O14
  • Average mass722.692 Da
  • Monoisotopic mass722.232300 Da
  • ChemSpider ID5144959

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

2H-Pyrazino[1,2-b][1,4,2]benzodioxazin-1(11aH)-one, 2,4-dihydroxy-3,11a-bis[(1S)-1-methylpropyl]-9-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy[1,1'-biphenyl]-4-yl]-, 5-oxide, (11aR)- [ACD/Index Name]
4-{(11aR)-3,11a-Di[(2S)-2-butanyl]-2,4-dihydroxy-5-oxido-1-oxo-1,11a-dihydro-2H-pyrazino[1,2-b][1,4,2]benzodioxazin-9-yl}-5,6-dihydroxy-2,3,4'-biphenyltriyl triacetate [ACD/IUPAC Name]
4-{(11aR)-3,11a-Di[(2S)-2-butanyl]-2,4-dihydroxy-5-oxido-1-oxo-1,11a-dihydro-2H-pyrazino[1,2-b][1,4,2]benzodioxazin-9-yl}-5,6-dihydroxy-2,3,4'-biphenyltriyl-triacetat [German] [ACD/IUPAC Name]
Triacétate de 4-{(11aR)-3,11a-di[(2S)-2-butanyl]-2,4-dihydroxy-1-oxo-5-oxydo-1,11a-dihydro-2H-pyrazino[1,2-b][1,4,2]benzodioxazin-9-yl}-5,6-dihydroxy-2,3,4'-biphényltriyle [French] [ACD/IUPAC Name]

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

NCI60_041398 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 216 Å2
Polarizability:
Surface Tension:
Molar Volume:

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