ChemSpider 2D Image | 1,1'-[(1R,2R,3S,4S,5R,6R)-4-{[(2R,4R,5S)-2-{[(2S,3S,4R,5R,6R)-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-t rihydroxy-1,3-cyclohexanediyl]diguanidine (non-preferred name) | C21H41N7O12

1,1'-[(1R,2R,3S,4S,5R,6R)-4-{[(2R,4R,5S)-2-{[(2S,3S,4R,5R,6R)-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-t rihydroxy-1,3-cyclohexanediyl]diguanidine (non-preferred name)

  • Molecular FormulaC21H41N7O12
  • Average mass583.590 Da
  • Monoisotopic mass583.281311 Da
  • ChemSpider ID23932538

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

1,1'-[(1R,2R,3S,4S,5R,6R)-4-{[(2R,4R,5S)-2-{[(2S,3S,4R,5R,6R)-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-t rihydroxy-1,3-cyclohexandiyl]diguanidin (non-preferred name) [German] [ACD/IUPAC Name]
1,1'-[(1R,2R,3S,4S,5R,6R)-4-{[(2R,4R,5S)-2-{[(2S,3S,4R,5R,6R)-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-t rihydroxy-1,3-cyclohexanediyl]diguanidine (non-preferred name) [ACD/IUPAC Name]
1,1'-[(1R,2R,3S,4S,5R,6R)-4-{[(2R,4R,5S)-2-{[(2S,3S,4R,5R,6R)-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-t rihydroxy-1,3-cyclohexanediyl]diguanidine (non-preferred name) [French] [ACD/IUPAC Name]
1,1'-[(1R,2R,3S,4S,5R,6R)-4-{[(2R,5S)-2-{[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-4-methoxy-5-methyltetrahydrofuran-3-yl]oxy}-2,5,6-trih ydroxycyclohexane-1,3-diyl]diguanidine (non-preferred n
1192214-52-0 [RN]
N-{2-[2-(4,5-Dihydroxy-6-hydroxymethyl-3-methylamino-tetrahydro-pyran-2-yloxy)-4-hydroxy-4-methoxy-5-methyl-tetrahydro-furan-3-yloxy]-5-guanidino-3,4,6-trihydroxy-cyclohexyl}-guanidine

    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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