ChemSpider 2D Image | (3beta,9beta,17xi,22S)-3-(beta-D-Glucopyranosyloxy)-26-oxo-22,26-epoxy-9,19-cyclolanost-24-en-28-oic acid | C36H54O10

(3β,9β,17ξ,22S)-3-(β-D-Glucopyranosyloxy)-26-oxo-22,26-epoxy-9,19-cyclolanost-24-en-28-oic acid

  • Molecular FormulaC36H54O10
  • Average mass646.808 Da
  • Monoisotopic mass646.371704 Da
  • ChemSpider ID390478

  • defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(3β,9β,17ξ,22S)-3-(β-D-Glucopyranosyloxy)-26-oxo-22,26-epoxy-9,19-cyclolanost-24-en-28-oic acid [ACD/IUPAC Name]
(3β,9β,17ξ,22S)-3-(β-D-Glucopyranosyloxy)-26-oxo-22,26-epoxy-9,19-cyclolanost-24-en-28-säure [German] [ACD/IUPAC Name]
9,19-Cyclolanost-24-en-28-oic acid, 22,26-epoxy-3-(β-D-glucopyranosyloxy)-26-oxo-, (3β,9β,17ξ,22S)- [ACD/Index Name]
Acide (3β,9β,17ξ,22S)-3-(β-D-glucopyranosyloxy)-26-oxo-22,26-époxy-9,19-cyclolanost-24-én-28-oïque [French] [ACD/IUPAC Name]
124962-06-7 [RN]
9,19-Cyclolanost-24-ene-26,28-dioicacid, 3-(b-D-glucopyranosyloxy)-22-hydroxy-,d-lactone, (3b,4a,22S)-
Abrusoside A
AC1L9BW2

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

C08920 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 813.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.6±6.0 kJ/mol
Flash Point: 251.9±27.8 °C
Index of Refraction: 1.607
Molar Refractivity: 167.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 27.64
ACD/KOC (pH 5.5): 179.60
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.86
Polar Surface Area: 163 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 483.7±5.0 cm3

Click to predict properties on the Chemicalize site


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