ChemSpider 2D Image | (3beta,16beta)-16-{[2-O-Acetyl-3-O-(beta-D-xylopyranosyl)-alpha-L-arabinopyranosyl]oxy}-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranoside | C45H72O18

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

  • Molecular FormulaC45H72O18
  • Average mass901.042 Da
  • Monoisotopic mass900.471863 Da
  • ChemSpider ID9106213

  • 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-(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-(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-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-(β-D-xylopyranosyl)-α-L-arabinopyranosyl]oxy}-17-hydroxy-22-oxocholest-5-én-3-yle [French] [ACD/IUPAC Name]
263570-75-8 [RN]
3[β]-[([β]-D-glucopyranosyl)oxy]-17[α]-hydroxy-16[β]-[(O-[β]-D-xylopyranosyl-(1[to]2)-2-O-acetyl-[α]-L-arabinopyranosyl)oxy]cholest-5-en-22-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL469733/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 978.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.7±6.0 kJ/mol
Flash Point: 281.4±27.8 °C
Index of Refraction: 1.604
Molar Refractivity: 221.6±0.4 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.76
ACD/KOC (pH 5.5): 422.67
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.76
ACD/KOC (pH 7.4): 422.67
Polar Surface Area: 281 Å2
Polarizability: 87.9±0.5 10-24cm3
Surface Tension: 70.1±5.0 dyne/cm
Molar Volume: 644.3±5.0 cm3

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