ChemSpider 2D Image | (3beta,16beta)-3,17-Dihydroxy-22-oxocholest-5-en-16-yl 2-O-acetyl-3-O-beta-D-xylopyranosyl-alpha-L-arabinopyranoside | C39H62O13

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

  • Molecular FormulaC39H62O13
  • Average mass738.902 Da
  • Monoisotopic mass738.419067 Da
  • ChemSpider ID26233541
  • defined stereocentres - 17 of 17 defined stereocentres


More details:






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

(2S,3R,4S,5S)-2-(((3S,8R,9S,10R,13S,14S,16S,17S)-3,17-Dihydroxy-10,13-dimethyl-17-((S)-6-methyl-3-oxoheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl)oxy)-5-hydroxy-4-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl acetate
(3β,16β)-3,17-Dihydroxy-22-oxocholest-5-en-16-yl 2-O-acetyl-3-O-β-D-xylopyranosyl-α-L-arabinopyranoside [ACD/IUPAC Name]
(3β,16β)-3,17-Dihydroxy-22-oxocholest-5-en-16-yl-2-O-acetyl-3-O-β-D-xylopyranosyl-α-L-arabinopyranosid [German] [ACD/IUPAC Name]
2-O-Acétyl-3-O-β-D-xylopyranosyl-α-L-arabinopyranoside de (3β,16β)-3,17-dihydroxy-22-oxocholest-5-én-16-yle [French] [ACD/IUPAC Name]
Cholest-5-en-22-one, 16-[(2-O-acetyl-3-O-β-D-xylopyranosyl-α-L-arabinopyranosyl)oxy]-3,17-dihydroxy-, (3β,16β)- [ACD/Index Name]
145075-80-5 [RN]
3[β]P,16[β]P,17[α]-trihydroxycholest-5-en-22-one 16-O-[β]-d-xylopyranosyl-(1[to]3)-(2-O-acetyl-[α]-l-arabinopyranoside)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 840.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.9±6.0 kJ/mol
Flash Point: 250.0±27.8 °C
Index of Refraction: 1.584
Molar Refractivity: 187.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 686.71
ACD/KOC (pH 5.5): 3733.91
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 686.70
ACD/KOC (pH 7.4): 3733.88
Polar Surface Area: 202 Å2
Polarizability: 74.5±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 561.1±5.0 cm3

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