ChemSpider 2D Image | 2,2'-[(1R,2S,3R,4R,5R,6R)-4-{[(2R,5S)-3-[(3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl]-4-formyl-4-hydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]oxy}-2,5,6-trih ydroxy-1,3-cyclohexanediyl]diguanidine | C21H39N7O12

2,2'-[(1R,2S,3R,4R,5R,6R)-4-{[(2R,5S)-3-[(3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl]-4-formyl-4-hydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]oxy}-2,5,6-trih ydroxy-1,3-cyclohexanediyl]diguanidine

  • Molecular FormulaC21H39N7O12
  • Average mass581.574 Da
  • Monoisotopic mass581.265686 Da
  • ChemSpider ID10142663

  • defined stereocentres - 12 of 15 defined stereocentres

More details:

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

2,2'-[(1R,2S,3R,4R,5R,6R)-4-{[(2R,5S)-3-[(3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl]-4-formyl-4-hydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]oxy}-2,5,6-trih ydroxy-1,3-cyclohexandiyl]diguanidin [German] [ACD/IUPAC Name]
2,2'-[(1R,2S,3R,4R,5R,6R)-4-{[(2R,5S)-3-[(3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl]-4-formyl-4-hydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]oxy}-2,5,6-trih ydroxy-1,3-cyclohexanediyl]diguanidine [ACD/IUPAC Name]
2,2'-[(1R,2S,3R,4R,5R,6R)-4-{[(2R,5S)-3-[(3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxyméthyl)-3-(méthylamino)tétrahydro-2H-pyran-2-yl]-4-formyl-4-hydroxy-5-(hydroxyméthyl)tétrahydro-2-furanyl]oxy}-2,5,6-trih ydroxy-1,3-cyclohexanediyl]diguanidine [French] [ACD/IUPAC Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 990.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.7±6.0 kJ/mol
Flash Point: 552.7±37.1 °C
Index of Refraction: 1.789
Molar Refractivity: 120.7±0.5 cm3
#H bond acceptors: 19
#H bond donors: 17
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -2.88
ACD/LogD (pH 5.5): -8.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 347 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 101.3±7.0 dyne/cm
Molar Volume: 285.1±7.0 cm3

Click to predict properties on the Chemicalize site


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