ChemSpider 2D Image | Scilliroside | C32H44O12

Scilliroside

  • Molecular FormulaC32H44O12
  • Average mass620.685 Da
  • Monoisotopic mass620.283264 Da
  • ChemSpider ID390447

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3b,6b)-6-(Acetyloxy)-3-(b-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide
(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-Dihydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl acetate
(3β,6β)-6-(Acetyloxy)-3-(β-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide (9CI)
(3β,6β)-6-Acetoxy-3-(β-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolid [German] [ACD/IUPAC Name]
(3β,6β)-6-Acetoxy-3-(β-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide [ACD/IUPAC Name]
(3β,6β)-6-Acétoxy-3-(β-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-triénolide [French] [ACD/IUPAC Name]
(3β,6β)-6-Acétoxy-3-(β-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-triènolide
208-077-4 [EINECS]
2815004NHO
507-60-8 [RN]
More...

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

C08880 [DBID]
  • Miscellaneous

    • Chemical Class:

      A beta-D-glucoside that is scillirosidin in which the hydroxy group at position 3 is substituted by a beta-D-glucopyranoside group. It is a rodenticide extracted from the bulb of the Mediterranean squ ill plant and was used for the control of Norway rats, black rats, house mice, long-tailed field mice, and field voles. ChEBI CHEBI:28332

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

Density: 1.5±0.1 g/cm3
Boiling Point: 794.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.6±6.0 kJ/mol
Flash Point: 252.3±26.4 °C
Index of Refraction: 1.639
Molar Refractivity: 153.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -0.56
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.82
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.82
Polar Surface Area: 192 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 74.1±5.0 dyne/cm
Molar Volume: 426.4±5.0 cm3

Click to predict properties on the Chemicalize site


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