ChemSpider 2D Image | (3beta,5beta,6alpha,16beta)-3-{[4-O-(6-Deoxy-beta-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5,6-dihydroxypregnan-16-yl (4S)-5-(beta-D-glucopyranosyloxy)-4-methylpentanoate | C45H76O20

(3β,5β,6α,16β)-3-{[4-O-(6-Deoxy-β-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-5,6-dihydroxypregnan-16-yl (4S)-5-(β-D-glucopyranosyloxy)-4-methylpentanoate

  • Molecular FormulaC45H76O20
  • Average mass937.073 Da
  • Monoisotopic mass936.492981 Da
  • ChemSpider ID9654898
  • defined stereocentres - 26 of 26 defined stereocentres


More details:






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

(3β,5β,6α,16β)-3-{[4-O-(6-Deoxy-β-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-5,6-dihydroxypregnan-16-yl (4S)-5-(β-D-glucopyranosyloxy)-4-methylpentanoate [ACD/IUPAC Name]
(3β,5β,6α,16β)-3-{[4-O-(6-Desoxy-β-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-5,6-dihydroxypregnan-16-yl-(4S)-5-(β-D-glucopyranosyloxy)-4-methylpentanoat [German] [ACD/IUPAC Name]
(4S)-5-(β-D-Glucopyranosyloxy)-4-méthylpentanoate de (3β,5β,6α,16β)-3-{[4-O-(6-désoxy-β-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-5,6-dihydroxyprégnan-16-yle [French] [ACD/IUPAC Name]
Pentanoic acid, 5-(β-D-glucopyranosyloxy)-4-methyl-, (3β,5β,6α,16β)-3-[[4-O-(6-deoxy-β-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,6-dihydroxypregnan-16-yl ester, (4S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1015.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 168.0±6.0 kJ/mol
Flash Point: 290.5±27.8 °C
Index of Refraction: 1.616
Molar Refractivity: 226.4±0.4 cm3
#H bond acceptors: 20
#H bond donors: 12
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.66
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.66
Polar Surface Area: 324 Å2
Polarizability: 89.7±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 647.6±5.0 cm3

Click to predict properties on the Chemicalize site






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