ChemSpider 2D Image | (3beta,16beta)-16-({2-O-Acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranoside | C54H80O21

(3β,16β)-16-({2-O-Acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl β-D-glucopyranoside

  • Molecular FormulaC54H80O21
  • Average mass1065.200 Da
  • Monoisotopic mass1064.519165 Da
  • ChemSpider ID9269486
  • defined stereocentres - 22 of 22 defined stereocentres


More details:






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

(3β,16β)-16-({2-O-Acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl β-D-glucopyranoside [ACD/IUPAC Name]
(3β,16β)-16-({2-O-Acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Cholest-5-en-22-one, 16-[[2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl]oxy]-3-(β-D-glucopyranosyloxy)-17-hydroxy-, (3β,16β)- [ACD/Index Name]
β-D-Glucopyranoside de (3β,16β)-16-({2-O-acétyl-3-O-[2-O-(3,4-diméthoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-én-3-yle [French] [ACD/IUPAC Name]
263570-74-7 [RN]
3[β]-[([β]-D-glucopyranosyl)oxy]-17[α]-hydroxy-16[β]-[(O-(2-O-3,4-dimethoxybenzoyl-[β]-D-xylopyranosyl)-(1[to]2)-2-O-acetyl-[α]-L-arabinopyranosyl)oxy]cholest-5-en-22-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1072.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 164.7±3.0 kJ/mol
Flash Point: 295.8±27.8 °C
Index of Refraction: 1.606
Molar Refractivity: 264.0±0.4 cm3
#H bond acceptors: 21
#H bond donors: 8
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 4
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 980.85
ACD/KOC (pH 5.5): 4819.38
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 980.84
ACD/KOC (pH 7.4): 4819.29
Polar Surface Area: 305 Å2
Polarizability: 104.7±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 765.6±5.0 cm3

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