ChemSpider 2D Image | [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetoxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17R)-17-(1,5-dimethyl-2-oxo-hexyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-tetrahydropyran-4-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] 3,4,5-trimethoxybenzoate | C55H82O22

[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetoxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17R)-17-(1,5-dimethyl-2-oxo-hexyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-tetrahydropyran-4-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] 3,4,5-trimethoxybenzoate

  • Molecular FormulaC55H82O22
  • Average mass1095.226 Da
  • Monoisotopic mass1094.529785 Da
  • ChemSpider ID8187004
  • defined stereocentres - 21 of 22 defined stereocentres


More details:






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

(3β,16β,17α,20ξ)-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]
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,17α,20ξ)-3,17-dihydroxy-22-oxocholest-5-én-16-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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

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