ChemSpider 2D Image | (3beta,16beta,20R)-16-({2-O-Acetyl-3-O-[3-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyran osyl-(1->6)-beta-D-glucopyranoside | C66H100O31

(3β,16β,20R)-16-({2-O-Acetyl-3-O-[3-O-(3,4-dimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl β-D-glucopyranosyl-(1->4)-β-D-glucopyran osyl-(1->6)-β-D-glucopyranoside

  • Molecular FormulaC66H100O31
  • Average mass1389.482 Da
  • Monoisotopic mass1388.624878 Da
  • ChemSpider ID29367957

  • defined stereocentres - 32 of 32 defined stereocentres

More details:

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

(3β,16β,20R)-16-({2-O-Acetyl-3-O-[3-O-(3,4-dimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl β-D-glucopyranosyl-(1->4)-β-D-glucopyran 
osyl-(1->6)-β-D-glucopyranoside [ACD/IUPAC Name]
(3β,16β,20R)-16-({2-O-Acetyl-3-O-[3-O-(3,4-dimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl-β-D-glucopyranosyl-(1->4)-β-D-glucopyran 
osyl-(1->6)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Cholest-5-en-22-one, 16-[[2-O-acetyl-3-O-[3-O-(3,4-dimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl]oxy]-3-[[O-β-D-glucopyranosyl-(1->4)-O-β-D-glucopyranosyl-(1->6)-β-D-glucop yranosyl]oxy]-17-hydroxy-, (3β,16β,20R)- [ACD/Index Name]
β-D-Glucopyranosyl-(1->4)-β-D-glucopyranosyl-(1->6)-β-D-glucopyranoside de (3β,16β,20R)-16-({2-O-acétyl-3-O-[3-O-(3,4-diméthoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}ox 
y)-17-hydroxy-22-oxocholest-5-én-3-yle [French] [ACD/IUPAC Name]
(3β,16β,20R)-16-({2-O-acetyl-3-O-[3-O-(3,4-dimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl β-D-glucopyranosyl-(1->4)-β-D-glucopyran
(3β,16β,20R)-16-({2-O-acetyl-3-O-[3-O-(3,4-dimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl β-D-glucopyranosyl-(1->4)-β-D-glucopyranosyl-(1->6)-β-D-glucopyranoside
3β-[(O-β-D-glucopyranosyl-(1->4)-O-β-D-glucopyranosyl-(1->6)-β-D-glucopyranosyl)oxy]-17αhydroxy-16β-[(O-(3-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1->3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one
osyl-(1->6)-β-D-glucopyranoside

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 331.5±0.4 cm3
#H bond acceptors: 31
#H bond donors: 14
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.23
ACD/KOC (pH 5.5): 350.61
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.23
ACD/KOC (pH 7.4): 350.61
Polar Surface Area: 464 Å2
Polarizability: 131.4±0.5 10-24cm3
Surface Tension: 80.8±5.0 dyne/cm
Molar Volume: 930.3±5.0 cm3

Click to predict properties on the Chemicalize site


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