ChemSpider 2D Image | (1S,4R,8xi,9beta,11alpha,13alpha,14beta,17alpha,20S,24S)-1,11,25-Trihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-24-yl 6-O-beta-L-glucopyranosyl-beta-L-glucopyranoside | C42H72O14

(1S,4R,8ξ,9β,11α,13α,14β,17α,20S,24S)-1,11,25-Trihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-24-yl 6-O-β-L-glucopyranosyl-β-L-glucopyranoside

  • Molecular FormulaC42H72O14
  • Average mass801.013 Da
  • Monoisotopic mass800.492188 Da
  • ChemSpider ID82965922

  • defined stereocentres - 19 of 20 defined stereocentres

More details:

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

(1S,4R,8ξ,9β,11α,13α,14β,17α,20S,24S)-1,11,25-Trihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-24-yl 6-O-β-L-glucopyranosyl-β-L-glucopyranoside [ACD/IUPAC Name]
(1S,4R,8ξ,9β,11α,13α,14β,17α,20S,24S)-1,11,25-Trihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-24-yl-6-O-β-L-glucopyranosyl-β-L-glucopyranosid [German] [ACD/IUPAC Name]
6-O-β-L-Glucopyranosyl-β-L-glucopyranoside de (1S,4R,8ξ,9β,11α,13α,14β,17α,20S,24S)-1,11,25-trihydroxy-9,10,14-triméthyl-4,9-cyclo-9,10-sécocholest-5-én-24-yle [French] [ACD/IUPAC Name]
β-L-Glucopyranoside, (1S,4S)-4-[(3β,8ξ,9β,10α,11α,13α,14β,17α)-3,11-dihydroxy-4,4,9,14-tetramethylestr-5-en-17-yl]-1-(1-hydroxy-1-methylethyl)pentyl 6-O-β-L-glucopyrano
 syl- [ACD/Index Name]
88901-44-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 917.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.4±6.0 kJ/mol
Flash Point: 508.6±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 205.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.94
ACD/KOC (pH 5.5): 643.59
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.94
ACD/KOC (pH 7.4): 643.59
Polar Surface Area: 239 Å2
Polarizability: 81.6±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 600.4±5.0 cm3

Click to predict properties on the Chemicalize site


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