ChemSpider 2D Image | (3beta,5alpha,16beta,23R,24S)-16-(beta-D-Glucopyranosyloxy)-23,24-dihydroxy-6-oxocholestan-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside | C45H76O20

(3β,5α,16β,23R,24S)-16-(β-D-Glucopyranosyloxy)-23,24-dihydroxy-6-oxocholestan-3-yl 6-O-β-D-glucopyranosyl-β-D-glucopyranoside

  • Molecular FormulaC45H76O20
  • Average mass937.073 Da
  • Monoisotopic mass936.492981 Da
  • ChemSpider ID28524302
  • defined stereocentres - 27 of 27 defined stereocentres


More details:






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

(3β,5α,16β,23R,24S)-16-(β-D-Glucopyranosyloxy)-23,24-dihydroxy-6-oxocholestan-3-yl 6-O-β-D-glucopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
(3β,5α,16β,23R,24S)-16-(β-D-Glucopyranosyloxy)-23,24-dihydroxy-6-oxocholestan-3-yl-6-O-β-D-glucopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-β-D-Glucopyranosyl-β-D-glucopyranoside de (3β,5α,16β,23R,24S)-16-(β-D-glucopyranosyloxy)-23,24-dihydroxy-6-oxocholestan-3-yle [French] [ACD/IUPAC Name]
Cholestan-6-one, 3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-16-(β-D-glucopyranosyloxy)-23,24-dihydroxy-, (3β,5α,16β,23R,24S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1070.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 177.5±6.0 kJ/mol
Flash Point: 308.2±27.8 °C
Index of Refraction: 1.624
Molar Refractivity: 226.1±0.4 cm3
#H bond acceptors: 20
#H bond donors: 13
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -2.09
ACD/LogD (pH 5.5): -2.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.71
ACD/LogD (pH 7.4): -2.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.71
Polar Surface Area: 335 Å2
Polarizability: 89.6±0.5 10-24cm3
Surface Tension: 80.0±5.0 dyne/cm
Molar Volume: 640.3±5.0 cm3

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