ChemSpider 2D Image | (3beta,16beta)-3,17-Dihydroxy-22-oxocholest-5-en-16-yl 2-O-acetyl-3-O-{2-O-[(2E)-3-phenyl-2-propenoyl]-beta-D-xylopyranosyl}-alpha-L-arabinopyranoside | C48H68O14

(3β,16β)-3,17-Dihydroxy-22-oxocholest-5-en-16-yl 2-O-acetyl-3-O-{2-O-[(2E)-3-phenyl-2-propenoyl]-β-D-xylopyranosyl}-α-L-arabinopyranoside

  • Molecular FormulaC48H68O14
  • Average mass869.045 Da
  • Monoisotopic mass868.460938 Da
  • ChemSpider ID57641791
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 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 2-O-acetyl-3-O-{2-O-[(2E)-3-phenyl-2-propenoyl]-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-{2-O-[(2E)-3-phenyl-2-propenoyl]-β-D-xylopyranosyl}-α-L-arabinopyranosid [German] [ACD/IUPAC Name]
2-O-Acétyl-3-O-{2-O-[(2E)-3-phényl-2-propenoyl]-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-[2-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-β-D-xylopyranosyl]-α-L-arabinopyranosyl]oxy]-3,17-dihydroxy-, (3β,16β)- [ACD/Index Name]
183729-11-5 [RN]
3[β],16[β],17[α]-trihydroxycholest-5-en-22-one 16-0-{0-(2-E-cinnamoyl-[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: 930.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.8±3.0 kJ/mol
Flash Point: 265.8±27.8 °C
Index of Refraction: 1.597
Molar Refractivity: 226.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 7.89
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13685.53
ACD/KOC (pH 5.5): 31792.46
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13685.36
ACD/KOC (pH 7.4): 31792.07
Polar Surface Area: 208 Å2
Polarizability: 89.9±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 665.4±5.0 cm3

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