ChemSpider 2D Image | (2S,3R)-2-[(14S)-14-({4-O-[(3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranosyl}oxy)pentadecyl]-4-methylene-5-oxotetrahydro-3-furancarboxylic acid | C32H54O14

(2S,3R)-2-[(14S)-14-({4-O-[(3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)pentadecyl]-4-methylene-5-oxotetrahydro-3-furancarboxylic acid

  • Molecular FormulaC32H54O14
  • Average mass662.763 Da
  • Monoisotopic mass662.351379 Da
  • ChemSpider ID78439694

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2S,3R)-2-[(14S)-14-({4-O-[(3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)pentadecyl]-4-methylen-5-oxotetrahydro-3-furancarbonsäure [German] [ACD/IUPAC Name]
(2S,3R)-2-[(14S)-14-({4-O-[(3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)pentadecyl]-4-methylene-5-oxotetrahydro-3-furancarboxylic acid [ACD/IUPAC Name]
3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-[(14S)-14-[[4-O-[(3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-β-D-glucopyranosyl]oxy]pentadecyl]-, (2S,3R)- [ACD/Index Name]
Acide (2S,3R)-2-[(14S)-14-({4-O-[(3R,4R)-3,4-dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)pentadécyl]-4-méthylène-5-oxotétrahydro-3-furanecarboxylique [French] [ACD/IUPAC Name]
(18S)-18-O-b-D-Apiofuranosyl-(1-4)-b-D-glucopyranosideof protoconstipatic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 877.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.9±6.0 kJ/mol
Flash Point: 272.4±27.8 °C
Index of Refraction: 1.565
Molar Refractivity: 163.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 3.31
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 222 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 500.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement