ChemSpider 2D Image | (3beta,16beta,20R)-16-({2-O-Acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranoside | C55H82O22

(3β,16β,20R)-16-({2-O-Acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl β-D-glucopyranoside

  • Molecular FormulaC55H82O22
  • Average mass1095.226 Da
  • Monoisotopic mass1094.529785 Da
  • ChemSpider ID29367950

  • defined stereocentres - 22 of 22 defined stereocentres

More details:

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

(3β,16β,20R)-16-({2-O-Acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl β-D-glucopyranoside [ACD/IUPAC Name]
(3β,16β,20R)-16-({2-O-Acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-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-[2-O-(3,4,5-trimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl]oxy]-3-(β-D-glucopyranosyloxy)-17-hydroxy-, (3β,16β,20R)- [ACD/Index Name]
β-D-Glucopyranoside de (3β,16β,20R)-16-({2-O-acétyl-3-O-[2-O-(3,4,5-triméthoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-én-3-yle [French] [ACD/IUPAC Name]
3β-[(β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4,5-trimethoxybenzoyl-β-D-xylopyranosyl)-(1->3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one
missing
  • Miscellaneous

    • Chemical Class:

      A steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a <stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl residue at position 3 and a 2-<element>O</element>-acetyl-3-<eleme nt>O</element>-[2-<element>O</element>-(3,4,5-trimethoxybenzoyl)-<stereo>beta</stereo>-<stereo>D</stereo>-xylopyranosyl]-<stereo>alpha</stereo>-<stereo>L</stereo>-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from <ital>Ornithogalum thyrsoides</ital>, it exhibits antineoplastic activity. ChEBI CHEBI:65620
      A steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-beta-D-xylopyranosyl]-alph a-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides, it exhibits antineoplastic activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65620, CHEBI:65620

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1063.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.2±3.0 kJ/mol
Flash Point: 290.4±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: 4
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 604.33
ACD/KOC (pH 5.5): 3407.53
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 604.32
ACD/KOC (pH 7.4): 3407.47
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

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