ChemSpider 2D Image | 1,1'-[(1R,2R,3S,4R,5R,6S)-4-{[(2S,3S,4R,5R)-2-{[(2S,3S,4S,5R,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-4-methoxy-5-methyltetrahydro-3-furanyl]oxy}-2,5, 6-trihydroxy-1,3-cyclohexanediyl]diguanidine | C21H41N7O12

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

  • Molecular FormulaC21H41N7O12
  • Average mass583.590 Da
  • Monoisotopic mass583.281311 Da
  • ChemSpider ID23868536

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

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

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

Density: 1.9±0.1 g/cm3
Boiling Point: 847.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.0±6.0 kJ/mol
Flash Point: 466.1±37.1 °C
Index of Refraction: 1.737
Molar Refractivity: 121.4±0.5 cm3
#H bond acceptors: 19
#H bond donors: 16
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.72
ACD/LogD (pH 5.5): -8.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 324 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 85.0±7.0 dyne/cm
Molar Volume: 301.8±7.0 cm3

Click to predict properties on the Chemicalize site


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