ChemSpider 2D Image | (3beta,4alpha,8xi,9beta,16alpha,17beta)-16-Hydroxy-4-(hydroxymethyl)-4,14-dimethyl-17-{(1S)-1-[(2R)-4-methyl-6-oxo-5,6-dihydro-2H-pyran-2-yl]ethyl}-9,19-cycloandrostan-3-yl 2-O-beta-D-glucopyranosyl-a
lpha-L-arabinopyranoside | C41H64O14

(3β,4α,8ξ,9β,16α,17β)-16-Hydroxy-4-(hydroxymethyl)-4,14-dimethyl-17-{(1S)-1-[(2R)-4-methyl-6-oxo-5,6-dihydro-2H-pyran-2-yl]ethyl}-9,19-cycloandrostan-3-yl 2-O-β-D-glucopyranosyl-a lpha-L-arabinopyranoside

  • Molecular FormulaC41H64O14
  • Average mass780.938 Da
  • Monoisotopic mass780.429626 Da
  • ChemSpider ID8277301
  • defined stereocentres - 19 of 21 defined stereocentres


More details:






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

(3β,4α,8ξ,9β,16α,17β)-16-Hydroxy-4-(hydroxymethyl)-4,14-dimethyl-17-{(1S)-1-[(2R)-4-methyl-6-oxo-5,6-dihydro-2H-pyran-2-yl]ethyl}-9,19-cycloandrostan-3-yl 2-O-β-D-glucopyranosyl-a lpha-L-arabinopyranoside [ACD/IUPAC Name]
(3β,4α,8ξ,9β,16α,17β)-16-Hydroxy-4-(hydroxymethyl)-4,14-dimethyl-17-{(1S)-1-[(2R)-4-methyl-6-oxo-5,6-dihydro-2H-pyran-2-yl]ethyl}-9,19-cycloandrostan-3-yl-2-O-β-D-glucopyranosyl-a lpha-L-arabinopyranosid [German] [ACD/IUPAC Name]
2H-Pyran-2-one, 6-[(1S)-1-[(3β,4α,8ξ,9β,16α,17β)-3-[(2-O-β-D-glucopyranosyl-α-L-arabinopyranosyl)oxy]-16-hydroxy-4-(hydroxymethyl)-4,14-dimethyl-9,19-cycloandrostan-17-yl]ethy l]-3,6-dihydro-4-methyl-, (6R)- [ACD/Index Name]
2-O-β-D-Glucopyranosyl-α-L-arabinopyranoside de (3β,4α,8ξ,9β,16α,17β)-16-hydroxy-4-(hydroxyméthyl)-4,14-diméthyl-17-{(1S)-1-[(2R)-4-méthyl-6-oxo-5,6-dihydro-2H-pyran-2-yl]éthy l}-9,19-cycloandrostan-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 934.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.3±6.0 kJ/mol
Flash Point: 279.6±27.8 °C
Index of Refraction: 1.625
Molar Refractivity: 196.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.64
ACD/KOC (pH 5.5): 120.05
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.64
ACD/KOC (pH 7.4): 120.05
Polar Surface Area: 225 Å2
Polarizability: 77.7±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 554.5±5.0 cm3

Click to predict properties on the Chemicalize site


Feedback Form