ChemSpider 2D Image | (2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-{[(2R,3R,4R,6R)-2-(hydroxymethyl)-6-propyl-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]peroxy}tetrahydro-2H-pyran-3-yl]oxy}tetrahydro-2H -pyran-3,4,5-triol | C21H38O14

(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-{[(2R,3R,4R,6R)-2-(hydroxymethyl)-6-propyl-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]peroxy}tetrahydro-2H-pyran-3-yl]oxy}tetrahydro-2H -pyran-3,4,5-triol

  • Molecular FormulaC21H38O14
  • Average mass514.518 Da
  • Monoisotopic mass514.226135 Da
  • ChemSpider ID8133726

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-{[(2R,3R,4R,6R)-2-(hydroxymethyl)-6-propyl-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]peroxy}tetrahydro-2H-pyran-3-yl]oxy}tetrahydro-2H -pyran-3,4,5-triol [ACD/IUPAC Name]
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-{[(2R,3R,4R,6R)-2-(hydroxymethyl)-6-propyl-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]peroxy}tetrahydro-2H-pyran-3-yl]oxy}tetrahydro-2H -pyran-3,4,5-triol [German] [ACD/IUPAC Name]
(2R,3R,4S,5R,6S)-2-(Hydroxyméthyl)-6-{[(2R,3R,4R,6R)-2-(hydroxyméthyl)-6-propyl-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]peroxy}tétrahydro-2H-pyran-3-yl]oxy}tétrahydro-2H -pyrane-3,4,5-triol [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 734.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.4±6.0 kJ/mol
Flash Point: 398.2±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 115.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -1.07
ACD/LogD (pH 5.5): -1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.58
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.58
Polar Surface Area: 217 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 78.1±5.0 dyne/cm
Molar Volume: 340.6±5.0 cm3

Click to predict properties on the Chemicalize site


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