ChemSpider 2D Image | (1S,2S,3R,4R,6S)-4-Amino-3-{[(2R,3S)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl (2xi)-3-deoxy-4-C-methyl-3-(methylamino)-L-erythro-pentopyranoside | C21H41N5O7

(1S,2S,3R,4R,6S)-4-Amino-3-{[(2R,3S)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl (2ξ)-3-deoxy-4-C-methyl-3-(methylamino)-L-erythro-pentopyranoside

  • Molecular FormulaC21H41N5O7
  • Average mass475.579 Da
  • Monoisotopic mass475.300598 Da
  • ChemSpider ID64866649

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(1S,2S,3R,4R,6S)-4-Amino-3-{[(2R,3S)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl (2ξ)-3-deoxy-4-C-methyl-3-(methylamino)-L-erythro-pentopyranoside [ACD/IUPAC Name]
(1S,2S,3R,4R,6S)-4-Amino-3-{[(2R,3S)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl-(2ξ)-3-desoxy-4-C-methyl-3-(methylamino)-L-erythro-pentopyranosid [German] [ACD/IUPAC Name]
(2ξ)-3-Désoxy-4-C-méthyl-3-(méthylamino)-L-érythro-pentopyranoside de (1S,2S,3R,4R,6S)-4-amino-3-{[(2R,3S)-3-amino-6-(aminométhyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(éthylamino)-2-hydroxycyclohexyle [French] [ACD/IUPAC Name]
L-erythro-Pentopyranoside, (1S,2S,3R,4R,6S)-4-amino-3-[[(2R,3S)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-, (2ξ)- [ACD/Index Name]
(2R,3R,5R)-2-(((1S,2S,3R,6R)-4-amino-3-(((2S)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl)oxy)-6-(ethylamino)-2-hydroxycyclohexyl)oxy)-5-methyl-4-(methylamino)tetrahydro-2H-pyran-3,5-diol
(4R,5R)-2-(((1S,2S,3R,4R,6S)-4-amino-3-(((2R,3S)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl)oxy)-6-(ethylamino)-2-hydroxycyclohexyl)oxy)-5-methyl-4-(methylamino)tetrahydro-2H-pyran-3,5-diol

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 684.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.8 mmHg at 25°C
    Enthalpy of Vaporization: 114.8±6.0 kJ/mol
    Flash Point: 367.7±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 122.4±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 11
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: -1.90
    ACD/LogD (pH 5.5): -8.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -7.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 200 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 65.5±5.0 dyne/cm
    Molar Volume: 358.8±5.0 cm3

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