ChemSpider 2D Image | (1S)-1-{(2S,4R,5R)-4-Acetoxy-5-[(4S,7S)-7-{(6R)-6-acetoxy-7-[(5S)-5-methyl-2-oxo-2,5-dihydro-3-furanyl]heptyl}-1,3-dioxepan-4-yl]tetrahydro-2-furanyl}pentadecyl acetate | C42H70O11

(1S)-1-{(2S,4R,5R)-4-Acetoxy-5-[(4S,7S)-7-{(6R)-6-acetoxy-7-[(5S)-5-methyl-2-oxo-2,5-dihydro-3-furanyl]heptyl}-1,3-dioxepan-4-yl]tetrahydro-2-furanyl}pentadecyl acetate

  • Molecular FormulaC42H70O11
  • Average mass750.999 Da
  • Monoisotopic mass750.491821 Da
  • ChemSpider ID8684682

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S)-1-{(2S,4R,5R)-4-Acetoxy-5-[(4S,7S)-7-{(6R)-6-acetoxy-7-[(5S)-5-methyl-2-oxo-2,5-dihydro-3-furanyl]heptyl}-1,3-dioxepan-4-yl]tetrahydro-2-furanyl}pentadecyl acetate [ACD/IUPAC Name]
(1S)-1-{(2S,4R,5R)-4-Acetoxy-5-[(4S,7S)-7-{(6R)-6-acetoxy-7-[(5S)-5-methyl-2-oxo-2,5-dihydro-3-furanyl]heptyl}-1,3-dioxepan-4-yl]tetrahydro-2-furanyl}pentadecyl-acetat [German] [ACD/IUPAC Name]
Acétate de (1S)-1-{(2S,4R,5R)-4-acétoxy-5-[(4S,7S)-7-{(6R)-6-acétoxy-7-[(5S)-5-méthyl-2-oxo-2,5-dihydro-3-furanyl]heptyl}-1,3-dioxépan-4-yl]tétrahydro-2-furanyl}pentadécyle [French] [ACD/IUPAC Name]
D-xylo-Octitol, 1-C-[(6R)-6-(acetyloxy)-7-[(5S)-2,5-dihydro-5-methyl-2-oxo-3-furanyl]heptyl]-8-C-[(1S)-1-(acetyloxy)pentadecyl]-5,8-anhydro-2,3,7-trideoxy-1,4-O-methylene-, acetate, (1S,8S)- [ACD/Index 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: 780.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 306.6±32.9 °C
Index of Refraction: 1.506
Molar Refractivity: 202.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: 9.08
ACD/LogD (pH 5.5): 9.36
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2941012.00
ACD/LogD (pH 7.4): 9.36
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2941012.00
Polar Surface Area: 133 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 682.2±5.0 cm3

Click to predict properties on the Chemicalize site


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