ChemSpider 2D Image | (2S)-4-Amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-{[(5xi)-3-amino-3-deoxy-D-xylo-hexopyranosyl]oxy}-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanam ide | C22H44N6O10

(2S)-4-Amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-{[(5ξ)-3-amino-3-deoxy-D-xylo-hexopyranosyl]oxy}-4-[(2,6-diamino-2,3,4,6-tetradeoxy-α-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanam ide

  • Molecular FormulaC22H44N6O10
  • Average mass552.619 Da
  • Monoisotopic mass552.311890 Da
  • ChemSpider ID21258239

  • defined stereocentres - 12 of 14 defined stereocentres

More details:

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

(2S)-4-Amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-{[(5ξ)-3-amino-3-deoxy-D-xylo-hexopyranosyl]oxy}-4-[(2,6-diamino-2,3,4,6-tetradeoxy-α-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanam ide [ACD/IUPAC Name]
(2S)-4-Amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-{[(5ξ)-3-amino-3-desoxy-D-xylo-hexopyranosyl]oxy}-4-[(2,6-diamino-2,3,4,6-tetradesoxy-α-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutan amid [German] [ACD/IUPAC Name]
(2S)-4-Amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-{[(5ξ)-3-amino-3-désoxy-D-xylo-hexopyranosyl]oxy}-4-[(2,6-diamino-2,3,4,6-tétradésoxy-α-D-érythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutan amide [French] [ACD/IUPAC Name]
Butanamide, 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[[(5ξ)-3-amino-3-deoxy-D-xylo-hexopyranosyl]oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-α-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl]-2-hydroxy -, (2S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 904.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.2±6.0 kJ/mol
Flash Point: 500.5±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 16
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -4.00
ACD/LogD (pH 5.5): -11.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 297 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 86.8±5.0 dyne/cm
Molar Volume: 374.5±5.0 cm3

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