ChemSpider 2D Image | (1beta,3beta,5alpha,16beta,22S)-1-(beta-D-Glucopyranosyloxy)-3,22-dihydroxycholestan-16-yl beta-D-glucopyranoside | C39H68O14

(1β,3β,5α,16β,22S)-1-(β-D-Glucopyranosyloxy)-3,22-dihydroxycholestan-16-yl β-D-glucopyranoside

  • Molecular FormulaC39H68O14
  • Average mass760.949 Da
  • Monoisotopic mass760.460938 Da
  • ChemSpider ID9597704

  • defined stereocentres - 22 of 22 defined stereocentres

More details:

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

(1β,3β,5α,16β,22S)-1-(β-D-Glucopyranosyloxy)-3,22-dihydroxycholestan-16-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1β,3β,5α,16β,22S)-1-(β-D-Glucopyranosyloxy)-3,22-dihydroxycholestan-16-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de (1β,3β,5α,16β,22S)-1-(β-D-glucopyranosyloxy)-3,22-dihydroxycholestan-16-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1β,3β,5α,16β,22S)-1-(β-D-glucopyranosyloxy)-3,22-dihydroxycholestan-16-yl [ACD/Index Name]
(22S)-16[β]-[([β]-D-glucopyranosyl)oxy]-3[β],22-dihydroxy-5[α]-cholestan-1[β]-yl [β]-D-glucopyranoside
790300-63-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 891.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.1±6.0 kJ/mol
Flash Point: 492.9±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 192.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.45
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.45
Polar Surface Area: 239 Å2
Polarizability: 76.2±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 560.5±5.0 cm3

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