ChemSpider 2D Image | (1beta,3beta,5alpha,16beta,22S)-1-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-3,22-dihydroxycholestan-16-yl 6-O-acetyl-4-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyrano side | C46H78O18

(1β,3β,5α,16β,22S)-1-[(6-Deoxy-α-L-mannopyranosyl)oxy]-3,22-dihydroxycholestan-16-yl 6-O-acetyl-4-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyrano side

  • Molecular FormulaC46H78O18
  • Average mass919.101 Da
  • Monoisotopic mass918.518799 Da
  • ChemSpider ID9541456

  • defined stereocentres - 25 of 25 defined stereocentres

More details:

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

(1β,3β,5α,16β,22S)-1-[(6-Deoxy-α-L-mannopyranosyl)oxy]-3,22-dihydroxycholestan-16-yl 6-O-acetyl-4-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyrano side [ACD/IUPAC Name]
(1β,3β,5α,16β,22S)-1-[(6-Desoxy-α-L-mannopyranosyl)oxy]-3,22-dihydroxycholestan-16-yl-6-O-acetyl-4-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyran osid [German] [ACD/IUPAC Name]
6-O-Acétyl-4-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-β-D-glucopyranoside de (1β,3β,5α,16β,22S)-1-[(6-désoxy-α-L-mannopyranosyl)oxy]-3,22-dihydroxycholest an-16-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1β,3β,5α,16β,22S)-1-[(6-deoxy-α-L-mannopyranosyl)oxy]-3,22-dihydroxycholestan-16-yl 4-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-, 6- acetate [ACD/Index Name]
(22S)-16[β]-[(O-[β]-D-apiofuranosyl-(1[to]4)-6-O-acetyl-[β]-D-glucopyranosyl)oxy]-3[β],22-dihydroxy-5[α]-cholestan-16[β]-yl [α]-L-rhamnopyranoside
790300-62-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL508474/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 987.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.2±6.0 kJ/mol
Flash Point: 281.1±27.8 °C
Index of Refraction: 1.597
Molar Refractivity: 227.9±0.4 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.31
ACD/KOC (pH 5.5): 221.81
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.31
ACD/KOC (pH 7.4): 221.81
Polar Surface Area: 284 Å2
Polarizability: 90.4±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 669.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement