ChemSpider 2D Image | (2S,3R,4S,4aR,6R,8aR)-7-Amino-6-{[(1R,2S,3R,4R,6S)-4,6-diamino-2,3-dihydroxy(2,3-~2~H_2_)cyclohexyl]oxy}-4-hydroxy-3-(methylamino)(4-~2~H)octahydropyrano[3,2-b]pyran-2-yl (5xi)-4-amino-4-deoxy-alpha-L -(C~2~,C~3~,C~6~,C~6~-~2~H_4_)-arabino-hexopyranoside | C21H34D7N5O11

(2S,3R,4S,4aR,6R,8aR)-7-Amino-6-{[(1R,2S,3R,4R,6S)-4,6-diamino-2,3-dihydroxy(2,3-2H2)cyclohexyl]oxy}-4-hydroxy-3-(methylamino)(4-2H)octahydropyrano[3,2-b]pyran-2-yl (5ξ)-4-amino-4-deoxy-α-L -(C2,C3,C6,C6-2H4)-arabino-hexopyranoside

  • Molecular FormulaC21H34D7N5O11
  • Average mass546.620 Da
  • Monoisotopic mass546.324219 Da
  • ChemSpider ID111313590

  • defined stereocentres - 15 of 17 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2S,3R,4S,4aR,6R,8aR)-7-Amino-6-{[(1R,2S,3R,4R,6S)-4,6-diamino-2,3-dihydroxy(2,3-2H2)cyclohexyl]oxy}-4-hydroxy-3-(methylamino)(4-2H)octahydropyrano[3,2-b]pyran-2-yl (5ξ)-4-amino-4-deoxy-α-L -(C2,C3,C6,C6-2H4)-arabino-hexopyranoside [ACD/IUPAC Name]
(2S,3R,4S,4aR,6R,8aR)-7-Amino-6-{[(1R,2S,3R,4R,6S)-4,6-diamino-2,3-dihydroxy(2,3-2H2)cyclohexyl]oxy}-4-hydroxy-3-(methylamino)(4-2H)octahydropyrano[3,2-b]pyran-2-yl-(5ξ)-4-amino-4-desoxy-α- L-(C2,C3,C6,C6-2H4)-arabino-hexopyranosid [German] [ACD/IUPAC Name]
(5ξ)-4-Amino-4-désoxy-α-L-(C2,C3,C6,C6-2H4)-arabino-hexopyranoside de (2S,3R,4S,4aR,6R,8aR)-7-amino-6-{[(1R,2S,3R,4R,6S)-4,6-diamino-2,3-dihydroxy(2,3-2H2)cyclohexyl]oxy}-4-hydrox y-3-(méthylamino)(4-2H)octahydropyrano[3,2-b]pyran-2-yle [French] [ACD/IUPAC 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: 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

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