ChemSpider 2D Image | (3'R,3aS,4R,4'S,5'R,6S,6'R,7S,7aR)-6-{[(1R,2S,3R,5S,6R)-3-Amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1R)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyra n-2,2'-pyran]-3',4',5',7-tetrol | C20H37N3O13

(3'R,3aS,4R,4'S,5'R,6S,6'R,7S,7aR)-6-{[(1R,2S,3R,5S,6R)-3-Amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1R)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyra n-2,2'-pyran]-3',4',5',7-tetrol

  • Molecular FormulaC20H37N3O13
  • Average mass527.520 Da
  • Monoisotopic mass527.232666 Da
  • ChemSpider ID5160551

  • defined stereocentres - 14 of 16 defined stereocentres

More details:

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

(3'R,3aS,4R,4'S,5'R,6S,6'R,7S,7aR)-6-{[(1R,2S,3R,5S,6R)-3-Amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1R)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyra n-2,2'-pyran]-3',4',5',7-tetrol [ACD/IUPAC Name]

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

SPBio_000796 [DBID]
Spectrum2_000918 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 897.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.2±6.0 kJ/mol
Flash Point: 496.7±34.3 °C
Index of Refraction: 1.672
Molar Refractivity: 118.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 13
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 0.01
ACD/LogD (pH 5.5): -6.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 272 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 103.3±5.0 dyne/cm
Molar Volume: 315.1±5.0 cm3

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