ChemSpider 2D Image | (1S,2R,3R,4S,6R)-3-{[6-(D-Alanylamino)-6-deoxy-alpha-D-glucopyranosyl]oxy}-4,6-diamino-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside | C21H41N5O12

(1S,2R,3R,4S,6R)-3-{[6-(D-Alanylamino)-6-deoxy-α-D-glucopyranosyl]oxy}-4,6-diamino-2-hydroxycyclohexyl 3-amino-3-deoxy-α-D-glucopyranoside

  • Molecular FormulaC21H41N5O12
  • Average mass555.576 Da
  • Monoisotopic mass555.275146 Da
  • ChemSpider ID8730182

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(1S,2R,3R,4S,6R)-3-{[6-(D-Alanylamino)-6-deoxy-α-D-glucopyranosyl]oxy}-4,6-diamino-2-hydroxycyclohexyl 3-amino-3-deoxy-α-D-glucopyranoside [ACD/IUPAC Name]
(1S,2R,3R,4S,6R)-3-{[6-(D-Alanylamino)-6-desoxy-α-D-glucopyranosyl]oxy}-4,6-diamino-2-hydroxycyclohexyl-3-amino-3-desoxy-α-D-glucopyranosid [German] [ACD/IUPAC Name]
3-Amino-3-désoxy-α-D-glucopyranoside de (1S,2R,3R,4S,6R)-3-{[6-(D-alanylamino)-6-désoxy-α-D-glucopyranosyl]oxy}-4,6-diamino-2-hydroxycyclohexyle [French] [ACD/IUPAC Name]
α-D-Glucopyranoside, (1S,2R,3R,4S,6R)-4,6-diamino-3-[[6-[[(2R)-2-amino-1-oxopropyl]amino]-6-deoxy-α-D-glucopyranosyl]oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 911.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.4±6.0 kJ/mol
Flash Point: 504.7±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 17
#H bond donors: 16
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -3.36
ACD/LogD (pH 5.5): -10.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 312 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 97.9±5.0 dyne/cm
Molar Volume: 350.7±5.0 cm3

Click to predict properties on the Chemicalize site


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