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 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside | C51H82O23

(3β,16β)-16-{[2-O-Acetyl-3-O-(β-D-xylopyranosyl)-α-L-arabinopyranosyl]oxy}-17-hydroxy-22-oxocholest-5-en-3-yl 6-O-β-D-glucopyranosyl-β-D-glucopyranoside

  • Molecular FormulaC51H82O23
  • Average mass1063.183 Da
  • Monoisotopic mass1062.524658 Da
  • ChemSpider ID9290918

  • defined stereocentres - 27 of 27 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 6-O-β-D-glucopyranosyl-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-6-O-β-D-glucopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-β-D-Glucopyranosyl-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]
Cholest-5-en-22-one, 16-[(2-O-acetyl-3-O-β-D-xylopyranosyl-α-L-arabinopyranosyl)oxy]-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-17-hydroxy-, (3β,16β)- [ACD/Index Name]
3[β]-[(O-[β]-D-Glucopyranosyl-(1[to]6)-[β]-D-glucopyranosyl)oxy)]-17[α]-hydroxy-16[β]-[(O-[β]-D-xylopyranosyl-(1[to]3)-2-O-acetyl-[α]-L-arabinopyranosyl)oxy]cholest-5-en-22-one
474125-91-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL491417/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1113.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 185.1±6.0 kJ/mol
Flash Point: 310.4±27.8 °C
Index of Refraction: 1.620
Molar Refractivity: 255.4±0.4 cm3
#H bond acceptors: 23
#H bond donors: 12
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 100.91
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.43
ACD/KOC (pH 7.4): 100.91
Polar Surface Area: 360 Å2
Polarizability: 101.2±0.5 10-24cm3
Surface Tension: 77.5±5.0 dyne/cm
Molar Volume: 727.0±5.0 cm3

Click to predict properties on the Chemicalize site


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