ChemSpider 2D Image | 1-O-[(3beta,5xi,9xi)-3-{[6-Deoxy-4-O-(beta-D-glucopyranosyl)-beta-D-galactopyranosyl]oxy}-27-hydroxy-27,28-dioxours-12-en-28-yl]-beta-D-glucopyranose | C48H76O19

1-O-[(3β,5ξ,9ξ)-3-{[6-Deoxy-4-O-(β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy}-27-hydroxy-27,28-dioxours-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC48H76O19
  • Average mass957.106 Da
  • Monoisotopic mass956.498108 Da
  • ChemSpider ID90615808

  • defined stereocentres - 23 of 25 defined stereocentres

More details:

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

1-O-[(3β,5ξ,9ξ)-3-{[6-Deoxy-4-O-(β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy}-27-hydroxy-27,28-dioxours-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β,5ξ,9ξ)-3-{[6-Desoxy-4-O-(β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy}-27-hydroxy-27,28-dioxours-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,5ξ,9ξ)-3-{[6-Désoxy-4-O-(β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy}-27-hydroxy-27,28-dioxours-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(3β,5ξ,9ξ)-3-[(6-deoxy-4-O-β-D-glucopyranosyl-β-D-galactopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl]- [ACD/Index Name]
(1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
Compound NP-020830

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1020.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 168.9±6.0 kJ/mol
Flash Point: 289.9±27.8 °C
Index of Refraction: 1.626
Molar Refractivity: 234.8±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 8.86
ACD/KOC (pH 5.5): 70.34
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.18
Polar Surface Area: 312 Å2
Polarizability: 93.1±0.5 10-24cm3
Surface Tension: 76.2±5.0 dyne/cm
Molar Volume: 663.1±5.0 cm3

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