ChemSpider 2D Image | (1beta,3beta,5alpha,16beta,22S)-3,22-Dihydroxy-1-{[6-O-(3,4,5-trimethoxybenzoyl)-beta-D-glucopyranosyl]oxy}cholest-24-en-16-yl beta-D-glucopyranoside | C49H76O18

(1β,3β,5α,16β,22S)-3,22-Dihydroxy-1-{[6-O-(3,4,5-trimethoxybenzoyl)-β-D-glucopyranosyl]oxy}cholest-24-en-16-yl β-D-glucopyranoside

  • Molecular FormulaC49H76O18
  • Average mass953.117 Da
  • Monoisotopic mass952.503174 Da
  • ChemSpider ID9507029
  • 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}cholest-24-en-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}cholest-24-en-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}cholest-24-én-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]cholest-24-en-16-yl [ACD/Index Name]
(22S)-16[β]-[([β]-D-glucopyranosyl)oxy]-3[β],22-dihydroxy-5[α]-cholest-24-en-1[β]-yl 6-O-(3,4,5-trimethoxybenzoyl)-[β]-D-glucopyranoside
790300-65-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 983.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.1±3.0 kJ/mol
Flash Point: 276.2±27.8 °C
Index of Refraction: 1.608
Molar Refractivity: 240.7±0.4 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.48
ACD/KOC (pH 5.5): 1595.14
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.48
ACD/KOC (pH 7.4): 1595.13
Polar Surface Area: 273 Å2
Polarizability: 95.4±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 696.1±5.0 cm3

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