ChemSpider 2D Image | (1S,5S)-1,5-Anhydro-3-O-benzyl-1-(carboxymethyl)-2,4-dideoxy-5-({(2R,4R,6R)-6-[(3R)-3-hydroxy-2-methyl-4-penten-2-yl]-2-methoxy-4-methyl-3-oxotetrahydro-2H-pyran-2-yl}methyl)-2-methyl-L-threo-pentitol | C29H42O8

(1S,5S)-1,5-Anhydro-3-O-benzyl-1-(carboxymethyl)-2,4-dideoxy-5-({(2R,4R,6R)-6-[(3R)-3-hydroxy-2-methyl-4-penten-2-yl]-2-methoxy-4-methyl-3-oxotetrahydro-2H-pyran-2-yl}methyl)-2-methyl-L-threo-pentitol

  • Molecular FormulaC29H42O8
  • Average mass518.639 Da
  • Monoisotopic mass518.287964 Da
  • ChemSpider ID9213787

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,5S)-1,5-Anhydro-3-O-benzyl-1-(carboxymethyl)-2,4-dideoxy-5-({(2R,4R,6R)-6-[(3R)-3-hydroxy-2-methyl-4-penten-2-yl]-2-methoxy-4-methyl-3-oxotetrahydro-2H-pyran-2-yl}methyl)-2-methyl-L-threo-pentitol [ACD/IUPAC Name]
(1S,5S)-1,5-Anhydro-3-O-benzyl-1-(carboxymethyl)-2,4-didesoxy-5-({(2R,4R,6R)-6-[(3R)-3-hydroxy-2-methyl-4-penten-2-yl]-2-methoxy-4-methyl-3-oxotetrahydro-2H-pyran-2-yl}methyl)-2-methyl-L-threo-pentito l [German] [ACD/IUPAC Name]
(1S,5S)-1,5-Anhydro-3-O-benzyl-1-(carboxyméthyl)-2,4-didésoxy-5-({(2R,4R,6R)-6-[(3R)-3-hydroxy-2-méthyl-4-pentén-2-yl]-2-méthoxy-4-méthyl-3-oxotétrahydro-2H-pyran-2-yl}méthyl)-2-méthyl-L-thréo-pentito l [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 653.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 207.2±25.0 °C
Index of Refraction: 1.545
Molar Refractivity: 139.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 16.26
ACD/KOC (pH 5.5): 120.66
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.93
Polar Surface Area: 112 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 440.0±5.0 cm3

Click to predict properties on the Chemicalize site


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