ChemSpider 2D Image | (2R,6S,8aS)-7-Amino-6-{[(2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl 4-amino-4-deoxy-alpha-D-threo-hexopyranoside | C21H41N5O11

(2R,6S,8aS)-7-Amino-6-{[(2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl 4-amino-4-deoxy-α-D-threo-hexopyranoside

  • Molecular FormulaC21H41N5O11
  • Average mass539.577 Da
  • Monoisotopic mass539.280273 Da
  • ChemSpider ID5145983

  • defined stereocentres - 8 of 17 defined stereocentres

More details:

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

(2R,6S,8aS)-7-Amino-6-{[(2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl 4-amino-4-deoxy-α-D-threo-hexopyranoside [ACD/IUPAC Name]
(2R,6S,8aS)-7-Amino-6-{[(2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl-4-amino-4-desoxy-α-D-threo-hexopyranosid [German] [ACD/IUPAC Name]
4-Amino-4-désoxy-α-D-thréo-hexopyranoside de (2R,6S,8aS)-7-amino-6-{[(2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(méthylamino)octahydropyrano[3,2-b]pyran-2-yle [French] [ACD/IUPAC Name]

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

Prestwick0_001005 [DBID]
Prestwick1_001005 [DBID]
SPBio_003010 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 823.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.1±6.0 kJ/mol
Flash Point: 451.6±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 16
#H bond donors: 15
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -2.45
ACD/LogD (pH 5.5): -10.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 284 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 93.0±5.0 dyne/cm
Molar Volume: 344.4±5.0 cm3

Click to predict properties on the Chemicalize site


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