ChemSpider 2D Image | [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetoxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1,5-dimethyl-2-oxo-hexyl]-17-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl] (E)-3-phenylprop-2-enoate | C54H78O19

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

  • Molecular FormulaC54H78O19
  • Average mass1031.186 Da
  • Monoisotopic mass1030.513672 Da
  • ChemSpider ID8504151

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 22 of 22 defined stereocentres

More details:

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

(3β,16β)-16-[(2-O-Acetyl-3-O-{2-O-[(2E)-3-phenyl-2-propenoyl]-β-D-xylopyranosyl}-α-L-arabinopyranosyl)oxy]-17-hydroxy-22-oxocholest-5-en-3-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de (3β,16β)-16-[(2-O-acétyl-3-O-{2-O-[(2E)-3-phényl-2-propenoyl]-β-D-xylopyranosyl}-α-L-arabinopyranosyl)oxy]-17-hydroxy-22-oxocholest-5-én-3-yle [French] [ACD/IUPAC Name]
183729-13-7 [RN]
3[β],16[β],17[α]-trihydroxycholest-5-en-22-one 3-O-[β]-D-glucopyranoside 16-O-{O-(2-E-cinnamoyl-[β]-D-xyopyranosyl)-(1[to]3)-2-O-acetyl-[α]-L-arabinopyranoside}

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1058.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.4±3.0 kJ/mol
Flash Point: 293.4±27.8 °C
Index of Refraction: 1.613
Molar Refractivity: 260.5±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 4
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 637.64
ACD/KOC (pH 5.5): 3540.92
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 637.63
ACD/KOC (pH 7.4): 3540.85
Polar Surface Area: 287 Å2
Polarizability: 103.3±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 748.2±5.0 cm3

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