ChemSpider 2D Image | 4-{[3-Amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-3',4',5',7-tetrol | C20H37N3O13

4-{[3-Amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-3',4',5',7-tetrol

  • Molecular FormulaC20H37N3O13
  • Average mass527.520 Da
  • Monoisotopic mass527.232666 Da
  • ChemSpider ID3532

More details:

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

4-{[3-Amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-3',4',5',7-tetrol [ACD/IUPAC Name]
(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
4'-(3-amino-2,6-dihydroxy-5-methylaminocyclohexyloxy)-5-(1-amino-2-hydroxyethyl)-6'-hydroxymethylspiro[cyclohexane-1,2'-perhydro[1,3]dioxolo[5,4-c]pyran]-2,3,4,7'-tetraol
4-[3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
4-{[3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
MFCD06795479

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

C01688 [DBID]
C01925 [DBID]
NSC 96877 [DBID]
NSC96877 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 897.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 148.2±6.0 kJ/mol
    Flash Point: 496.7±34.3 °C
    Index of Refraction: 1.672
    Molar Refractivity: 118.0±0.4 cm3
    #H bond acceptors: 16
    #H bond donors: 13
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 3
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): -5.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 272 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 103.3±5.0 dyne/cm
    Molar Volume: 315.1±5.0 cm3

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