Found 1 result

Search term: CJAONFHPXWHKGS (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (1beta,3beta,5alpha,16beta,22S)-3,22-Dihydroxy-1-{[6-O-(3,4,5-trimethoxybenzoyl)-beta-D-glucopyranosyl]oxy}cholestan-16-yl beta-D-glucopyranoside | C49H78O18

(1β,3β,5α,16β,22S)-3,22-Dihydroxy-1-{[6-O-(3,4,5-trimethoxybenzoyl)-β-D-glucopyranosyl]oxy}cholestan-16-yl β-D-glucopyranoside

  • Molecular FormulaC49H78O18
  • Average mass955.133 Da
  • Monoisotopic mass954.518799 Da
  • ChemSpider ID9666344
  • defined stereocentres - 22 of 22 defined stereocentres


More details:






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

(1β,3β,5α,16β,22S)-3,22-Dihydroxy-1-{[6-O-(3,4,5-trimethoxybenzoyl)-β-D-glucopyranosyl]oxy}cholestan-16-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1β,3β,5α,16β,22S)-3,22-Dihydroxy-1-{[6-O-(3,4,5-trimethoxybenzoyl)-β-D-glucopyranosyl]oxy}cholestan-16-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de (1β,3β,5α,16β,22S)-3,22-dihydroxy-1-{[6-O-(3,4,5-triméthoxybenzoyl)-β-D-glucopyranosyl]oxy}cholestan-16-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1β,3β,5α,16β,22S)-3,22-dihydroxy-1-[[6-O-(3,4,5-trimethoxybenzoyl)-β-D-glucopyranosyl]oxy]cholestan-16-yl [ACD/Index Name]
(22S)-16[β]-[([β]-D-glucopyranosyl)oxy]-3[β],22-dihydroxy-5[α]-cholestan-1[β]-yl 6-O-(3,4,5-trimethoxybenzoyl)-[β]-D-glucopyranoside
790300-64-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 974.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.8±3.0 kJ/mol
Flash Point: 272.8±27.8 °C
Index of Refraction: 1.601
Molar Refractivity: 241.0±0.4 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 115.08
ACD/KOC (pH 5.5): 1038.94
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 115.08
ACD/KOC (pH 7.4): 1038.94
Polar Surface Area: 273 Å2
Polarizability: 95.5±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 703.5±5.0 cm3

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