ChemSpider 2D Image | (5S)-2,4-Dideoxy-3,5-O-isopropylidene-5-C-{(2S)-4-[(4R,5R,6S)-6-{(2S,3R)-3-[(4-methoxybenzyl)oxy]-2-butanyl}-2,5-dimethyl-1,3-dioxan-4-yl]-4-oxo-2-butanyl}-2,4-dimethyl-D-xylonic acid | C32H50O9

(5S)-2,4-Dideoxy-3,5-O-isopropylidene-5-C-{(2S)-4-[(4R,5R,6S)-6-{(2S,3R)-3-[(4-methoxybenzyl)oxy]-2-butanyl}-2,5-dimethyl-1,3-dioxan-4-yl]-4-oxo-2-butanyl}-2,4-dimethyl-D-xylonic acid

  • Molecular FormulaC32H50O9
  • Average mass578.734 Da
  • Monoisotopic mass578.345459 Da
  • ChemSpider ID9268203

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(5S)-2,4-Dideoxy-3,5-O-isopropylidene-5-C-{(2S)-4-[(4R,5R,6S)-6-{(2S,3R)-3-[(4-methoxybenzyl)oxy]-2-butanyl}-2,5-dimethyl-1,3-dioxan-4-yl]-4-oxo-2-butanyl}-2,4-dimethyl-D-xylonic acid [ACD/IUPAC Name]
(5S)-2,4-Didesoxy-3,5-O-isopropyliden-5-C-{(2S)-4-[(4R,5R,6S)-6-{(2S,3R)-3-[(4-methoxybenzyl)oxy]-2-butanyl}-2,5-dimethyl-1,3-dioxan-4-yl]-4-oxo-2-butanyl}-2,4-dimethyl-D-xylonsäure [German] [ACD/IUPAC Name]
Acide (5S)-2,4-didésoxy-3,5-O-isopropylidène-5-C-{(2S)-4-[(4R,5R,6S)-6-{(2S,3R)-3-[(4-méthoxybenzyl)oxy]-2-butanyl}-2,5-diméthyl-1,3-dioxan-4-yl]-4-oxo-2-butanyl}-2,4-diméthyl-D-xylonique [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 658.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 199.6±25.0 °C
Index of Refraction: 1.487
Molar Refractivity: 154.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 107.31
ACD/KOC (pH 5.5): 433.02
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 1.77
ACD/KOC (pH 7.4): 7.15
Polar Surface Area: 110 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 537.1±3.0 cm3

Click to predict properties on the Chemicalize site


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