ChemSpider 2D Image | 6-O-beta-D-Glucopyranosyl-1-O-[(3beta,5xi,9xi)-3,19,24-trihydroxy-24,28-dioxours-12-en-28-yl]-beta-D-glucopyranose | C42H66O16

6-O-β-D-Glucopyranosyl-1-O-[(3β,5ξ,9ξ)-3,19,24-trihydroxy-24,28-dioxours-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC42H66O16
  • Average mass826.964 Da
  • Monoisotopic mass826.435059 Da
  • ChemSpider ID22913209

  • defined stereocentres - 19 of 21 defined stereocentres

More details:

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

6-O-β-D-Glucopyranosyl-1-O-[(3β,5ξ,9ξ)-3,19,24-trihydroxy-24,28-dioxours-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
6-O-β-D-Glucopyranosyl-1-O-[(3β,5ξ,9ξ)-3,19,24-trihydroxy-24,28-dioxours-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
6-O-β-D-Glucopyranosyl-1-O-[(3β,5ξ,9ξ)-3,19,24-trihydroxy-24,28-dioxours-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 6-O-β-D-glucopyranosyl-1-O-[(3β,5ξ,9ξ)-3,19,24-trihydroxy-24,28-dioxours-12-en-28-yl]- [ACD/Index Name]
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Compound NP-003902
NCGC00347683-02C42H66O166-O-β-D-Glucopyranosyl-1-O-[(3β,5ξ,9ξ)-3,19,24-trihydroxy-24,28-dioxours-12-en-28-yl]-β-D-glucopyranose

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

Density: 1.4±0.1 g/cm3
Boiling Point: 942.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.7±6.0 kJ/mol
Flash Point: 277.4±27.8 °C
Index of Refraction: 1.630
Molar Refractivity: 204.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 4.14
ACD/KOC (pH 5.5): 47.87
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 273 Å2
Polarizability: 80.9±0.5 10-24cm3
Surface Tension: 76.7±5.0 dyne/cm
Molar Volume: 574.1±5.0 cm3

Click to predict properties on the Chemicalize site


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