ChemSpider 2D Image | (1R,2R,3S,4R,6S)-4-Amino-2-{[(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-[(1S)-1-amino-2-hydroxyethyl]-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-4-yl]ox y}-3-hydroxy-6-(methylamino)cyclohexyl dihydrogen phosphate | C20H38N3O16P

(1R,2R,3S,4R,6S)-4-Amino-2-{[(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-[(1S)-1-amino-2-hydroxyethyl]-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-4-yl]ox y}-3-hydroxy-6-(methylamino)cyclohexyl dihydrogen phosphate

  • Molecular FormulaC20H38N3O16P
  • Average mass607.500 Da
  • Monoisotopic mass607.198975 Da
  • ChemSpider ID30790924

  • defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(1R,2R,3S,4R,6S)-4-Amino-2-{[(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-[(1S)-1-amino-2-hydroxyethyl]-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-4-yl]ox y}-3-hydroxy-6-(methylamino)cyclohexyl dihydrogen phosphate [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 987.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.1±6.0 kJ/mol
Flash Point: 550.9±37.1 °C
Index of Refraction: 1.668
Molar Refractivity: 128.1±0.4 cm3
#H bond acceptors: 19
#H bond donors: 14
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -5.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 328 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 110.3±5.0 dyne/cm
Molar Volume: 343.5±5.0 cm3

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