Found 1 result

Search term: 78437260 (Found by CSID)
ChemSpider 2D Image | (2S,3aS,6R,7aS)-N-{4-[(Diaminomethylene)amino]butyl}-1-[(2R)-2-{[(2R)-2-hydroxy-3-phenylpropanoyl]amino}-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}octahydro-1H- indole-2-carboxamide (non-preferred name) | C34H54N6O9

(2S,3aS,6R,7aS)-N-{4-[(Diaminomethylene)amino]butyl}-1-[(2R)-2-{[(2R)-2-hydroxy-3-phenylpropanoyl]amino}-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}octahydro-1H- indole-2-carboxamide (non-preferred name)

  • Molecular FormulaC34H54N6O9
  • Average mass690.827 Da
  • Monoisotopic mass690.395203 Da
  • ChemSpider ID78437260

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,3aS,6R,7aS)-N-{4-[(Diaminomethylen)amino]butyl}-1-[(2R)-2-{[(2R)-2-hydroxy-3-phenylpropanoyl]amino}-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}octahydro-1H-i ndol-2-carboxamid (non-preferred name) [German] [ACD/IUPAC Name]
(2S,3aS,6R,7aS)-N-{4-[(Diaminomethylene)amino]butyl}-1-[(2R)-2-{[(2R)-2-hydroxy-3-phenylpropanoyl]amino}-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}octahydro-1H- indole-2-carboxamide (non-preferred name) [ACD/IUPAC Name]
(2S,3aS,6R,7aS)-N-{4-[(Diaminométhylène)amino]butyl}-1-[(2R)-2-{[(2R)-2-hydroxy-3-phénylpropanoyl]amino}-4-méthylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl]oxy}octahydro-1H- indole-2-carboxamide (non-preferred name) [French] [ACD/IUPAC Name]
Aeruginoside 126B

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 174.4±0.5 cm3
#H bond acceptors: 15
#H bond donors: 10
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 1.79
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 242 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 475.1±7.0 cm3

Click to predict properties on the Chemicalize site


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