ChemSpider 2D Image | (1R,2R,3S,4R,6S)-4,6-Diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-(2-{[(3R)-3-piperidinylmethyl]amino}ethyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D- glucopyranoside | C31H61N7O14

(1R,2R,3S,4R,6S)-4,6-Diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-β-L-idopyranosyl)-2-O-(2-{[(3R)-3-piperidinylmethyl]amino}ethyl)-β-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-α-D- glucopyranoside

  • Molecular FormulaC31H61N7O14
  • Average mass755.854 Da
  • Monoisotopic mass755.427673 Da
  • ChemSpider ID26330326

  • defined stereocentres - 20 of 20 defined stereocentres

More details:

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

(1R,2R,3S,4R,6S)-4,6-Diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-β-L-idopyranosyl)-2-O-(2-{[(3R)-3-piperidinylmethyl]amino}ethyl)-β-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-α-D- glucopyranoside [ACD/IUPAC Name]
(1R,2R,3S,4R,6S)-4,6-Diamino-2-{[3-O-(2,6-diamino-2,6-didesoxy-β-L-idopyranosyl)-2-O-(2-{[(3R)-3-piperidinylmethyl]amino}ethyl)-β-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl-2-amino-2-desoxy-α- D-glucopyranosid [German] [ACD/IUPAC Name]
2-Amino-2-désoxy-α-D-glucopyranoside de (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-didésoxy-β-L-idopyranosyl)-2-O-(2-{[(3R)-3-pipéridinylméthyl]amino}éthyl)-β-D-ribofuranosyl]oxy} -3-hydroxycyclohexyle [French] [ACD/IUPAC Name]
α-D-Glucopyranoside, (1R,2R,3S,4R,6S)-4,6-diamino-2-[[3-O-(2,6-diamino-2,6-dideoxy-β-L-idopyranosyl)-2-O-[2-[[(3R)-3-piperidinylmethyl]amino]ethyl]-β-D-ribofuranosyl]oxy]-3-hydroxycyclohexyl 2-amino-2-deoxy- [ACD/Index Name]
(2S,3S,4R,5R,6R)-5-Amino-2-(Aminomethyl)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-Diamino-2-((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-6-hydroxycyclohexyloxy)-2-(hydroxymethyl)-4-(2-((R)-piperidin-3-ylmethylamin
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-2-(hydro
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)-4-(2-{[(3R)-piperidin-3-ylmethyl]amino}ethoxy)oxolan-3-yl]oxy}oxane-3,4-diol
xymethyl)-4-(2-{[(3R)-piperidin-3-ylmethyl]amino}ethoxy)oxolan-3-yl]oxy}oxane-3,4-diol

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

Density: 1.5±0.1 g/cm3
Boiling Point: 976.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.3±6.0 kJ/mol
Flash Point: 544.4±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 183.3±0.4 cm3
#H bond acceptors: 21
#H bond donors: 19
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -2.75
ACD/LogD (pH 5.5): -12.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 360 Å2
Polarizability: 72.7±0.5 10-24cm3
Surface Tension: 87.1±5.0 dyne/cm
Molar Volume: 507.5±5.0 cm3

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