ChemSpider 2D Image | (3beta,16beta)-3,17-Dihydroxy-22-oxocholest-5-en-16-yl beta-D-glucopyranosyl-(1->4)-2-O-(3,4,5-trimethoxybenzoyl)-beta-D-xylopyranosyl-(1->3)-2-O-acetyl-alpha-L-arabinopyranoside | C55H82O22

(3β,16β)-3,17-Dihydroxy-22-oxocholest-5-en-16-yl β-D-glucopyranosyl-(1->4)-2-O-(3,4,5-trimethoxybenzoyl)-β-D-xylopyranosyl-(1->3)-2-O-acetyl-α-L-arabinopyranoside

  • Molecular FormulaC55H82O22
  • Average mass1095.226 Da
  • Monoisotopic mass1094.529785 Da
  • ChemSpider ID8709604

  • defined stereocentres - 22 of 22 defined stereocentres

More details:

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

(3β,16β)-3,17-Dihydroxy-22-oxocholest-5-en-16-yl β-D-glucopyranosyl-(1->4)-2-O-(3,4,5-trimethoxybenzoyl)-β-D-xylopyranosyl-(1->3)-2-O-acetyl-α-L-arabinopyranoside [ACD/IUPAC Name]
(3β,16β)-3,17-Dihydroxy-22-oxocholest-5-en-16-yl-β-D-glucopyranosyl-(1->4)-2-O-(3,4,5-trimethoxybenzoyl)-β-D-xylopyranosyl-(1->3)-2-O-acetyl-α-L-arabinopyranosid [German] [ACD/IUPAC Name]
Cholest-5-en-22-one, 16-[[O-β-D-glucopyranosyl-(1->4)-O-2-O-(3,4,5-trimethoxybenzoyl)-β-D-xylopyranosyl-(1->3)-2-O-acetyl-α-L-arabinopyranosyl]oxy]-3,17-dihydroxy-, (3β,16β)- [ACD/Index Name]
β-D-Glucopyranosyl-(1->4)-2-O-(3,4,5-triméthoxybenzoyl)-β-D-xylopyranosyl-(1->3)-2-O-acétyl-α-L-arabinopyranoside de (3β,16β)-3,17-dihydroxy-22-oxocholest-5-én-16-yle [French] [ACD/IUPAC Name]
3[β],17[α]-dihydroxy-16[β]-[(O-[β]-D-glucopyranosyl-(1[to]4)-O-(2-O-3,4,5-trimethoxybenzoyl-[β]-D-xylopyranosyl)-(1[to]3)-2-O-acetyl-[α]-L-arabinopyranosyl)oxy]cholest-5-en-22-one
319924-38-4 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506737/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1073.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 164.9±3.0 kJ/mol
Flash Point: 293.6±27.8 °C
Index of Refraction: 1.603
Molar Refractivity: 270.4±0.4 cm3
#H bond acceptors: 22
#H bond donors: 8
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.67
ACD/KOC (pH 5.5): 1580.82
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.67
ACD/KOC (pH 7.4): 1580.79
Polar Surface Area: 315 Å2
Polarizability: 107.2±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 786.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement