ChemSpider 2D Image | 4-{(5S,11aR)-3,11a-Di[(2S)-2-butanyl]-4-hydroxy-2-methoxy-5-oxido-1-oxo-1,11a-dihydro-2H-pyrazino[1,2-b][1,4,2]benzodioxazin-9-yl}-4',5,6-trihydroxy-2,3-biphenyldiyl diacetate | C35H38N2O13

4-{(5S,11aR)-3,11a-Di[(2S)-2-butanyl]-4-hydroxy-2-methoxy-5-oxido-1-oxo-1,11a-dihydro-2H-pyrazino[1,2-b][1,4,2]benzodioxazin-9-yl}-4',5,6-trihydroxy-2,3-biphenyldiyl diacetate

  • Molecular FormulaC35H38N2O13
  • Average mass694.682 Da
  • Monoisotopic mass694.237366 Da
  • ChemSpider ID13112869

  • 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, 9-[2,3-bis(acetyloxy)-4',5,6-trihydroxy[1,1'-biphenyl]-4-yl]-4-hydroxy-2-methoxy-3,11a-bis[(1S)-1-methylpropyl]-, 5-oxide, (5S,11aR)- [ACD/Index Name]
4-{(5S,11aR)-3,11a-Di[(2S)-2-butanyl]-4-hydroxy-2-methoxy-5-oxido-1-oxo-1,11a-dihydro-2H-pyrazino[1,2-b][1,4,2]benzodioxazin-9-yl}-4',5,6-trihydroxy-2,3-biphenyldiyl diacetate [ACD/IUPAC Name]
4-{(5S,11aR)-3,11a-Di[(2S)-2-butanyl]-4-hydroxy-2-methoxy-5-oxido-1-oxo-1,11a-dihydro-2H-pyrazino[1,2-b][1,4,2]benzodioxazin-9-yl}-4',5,6-trihydroxy-2,3-biphenyldiyl-diacetat [German] [ACD/IUPAC Name]
Diacétate de 4-{(5S,11aR)-3,11a-di[(2S)-2-butanyl]-4-hydroxy-2-méthoxy-1-oxo-5-oxydo-1,11a-dihydro-2H-pyrazino[1,2-b][1,4,2]benzodioxazin-9-yl}-4',5,6-trihydroxy-2,3-biphényldiyle [French] [ACD/IUPAC Name]

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: 15
#H bond donors: 4
#Freely Rotating Bonds: 11
#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: 199 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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