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 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside | C60H90O26

(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 6-O-β-D-glucopyranosyl-β-D-glucopyranoside

  • Molecular FormulaC60H90O26
  • Average mass1227.341 Da
  • Monoisotopic mass1226.572021 Da
  • ChemSpider ID9161249

  • 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-[2-O-(3,4-dimethoxybenzoyl)-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-[2-O-(3,4-dimethoxybenzoyl)-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-[2-O-(3,4-diméthoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-én-3-y ;le [French] [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-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-17-hydroxy-, (3β,16 
β)- [ACD/Index Name]
3[β]-[(O-[β]-D-Glucopyranosyl-(1[to]6)-[β]-D-glucopyranosyl)oxy)]-17[α]-hydroxy-16[β]-[(O-(2-O-3,4-dimethoxybenzoyl-[β]-D-xylopyranosyl)-(1[to]3)-2-O-acetyl-[α]-L-arabinopyranosyl)oxy]cholest-5-en-22-one
474125-92-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL501237/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 297.7±0.4 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 4
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.53
ACD/KOC (pH 5.5): 1222.98
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.52
ACD/KOC (pH 7.4): 1222.97
Polar Surface Area: 385 Å2
Polarizability: 118.0±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 848.1±5.0 cm3

Click to predict properties on the Chemicalize site


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