ChemSpider 2D Image | 1-(Diaminomethylene)-3-{2-[({(2S,3aR,5S,6S,7aS)-5,6-dihydroxy-1-[(2S)-2-{[(2R)-2-methoxy-3-(sulfooxy)propanoyl]amino}-3-methylbutanoyl]octahydro-1H-indol-2-yl}carbonyl)amino]ethyl}-2,5-dihydro-1H-pyrr
olium | C25H43N6O10S

1-(Diaminomethylene)-3-{2-[({(2S,3aR,5S,6S,7aS)-5,6-dihydroxy-1-[(2S)-2-{[(2R)-2-methoxy-3-(sulfooxy)propanoyl]amino}-3-methylbutanoyl]octahydro-1H-indol-2-yl}carbonyl)amino]ethyl}-2,5-dihydro-1H-pyrr olium

  • Molecular FormulaC25H43N6O10S
  • Average mass619.708 Da
  • Monoisotopic mass619.275574 Da
  • ChemSpider ID9448568
  • Charge - Charge

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

1-(Diaminomethylen)-3-{2-[({(2S,3aR,5S,6S,7aS)-5,6-dihydroxy-1-[(2S)-2-{[(2R)-2-methoxy-3-(sulfooxy)propanoyl]amino}-3-methylbutanoyl]octahydro-1H-indol-2-yl}carbonyl)amino]ethyl}-2,5-dihydro-1H-pyrro lium [German] [ACD/IUPAC Name]
1-(Diaminomethylene)-3-{2-[({(2S,3aR,5S,6S,7aS)-5,6-dihydroxy-1-[(2S)-2-{[(2R)-2-methoxy-3-(sulfooxy)propanoyl]amino}-3-methylbutanoyl]octahydro-1H-indol-2-yl}carbonyl)amino]ethyl}-2,5-dihydro-1H-pyrr olium [ACD/IUPAC Name]
1-(Diaminométhylène)-3-{2-[({(2S,3aR,5S,6S,7aS)-5,6-dihydroxy-1-[(2S)-2-{[(2R)-2-méthoxy-3-(sulfooxy)propanoyl]amino}-3-méthylbutanoyl]octahydro-1H-indol-2-yl}carbonyl)amino]éthyl}-2,5-dihydro-1H-pyrr olium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 16
#H bond donors: 9
#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: 255 Å2
Polarizability:
Surface Tension:
Molar Volume:

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