ChemSpider 2D Image | Calenduloside E | C36H56O9

Calenduloside E

  • Molecular FormulaC36H56O9
  • Average mass632.824 Da
  • Monoisotopic mass632.392456 Da
  • ChemSpider ID153390

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3β)-28-Hydroxy-28-oxoolean-12-en-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β)-28-Hydroxy-28-oxoolean-12-en-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
26020-14-4 [RN]
Acide β-D-glucopyranosiduronique de (3β)-28-hydroxy-28-oxooléan-12-én-3-yle [French] [ACD/IUPAC Name]
Calenduloside E
Olean-12-en-28-oic acid, 3-(β-D-glucopyranuronosyloxy)-, (3β)- [ACD/Index Name]
108322-31-2 [RN]
28-hydroxy-28-oxoolean-12-en-3β-yl β-D-glucopyranosiduronic acid
3-O-(β-D-Glucopyranuronosyl)oleanolic acid
b-D-Glucopyranosiduronic acid, (3b)-17-carboxy-28-norolean-12-en-3-yl
More...

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

184358RYCU [DBID]
C08964 [DBID]
UNII:184358RYCU [DBID]
UNII-184358RYCU [DBID]
  • Miscellaneous

    • Compound Source:

      Linum usitatissimum PlantCyc CPD-9460
      saponin biosynthesis II PlantCyc CPD-9460

    • Bio Activity:

      oleanolate + UDP-alpha-D-glucuronate -> oleanolate 3 beta-D-glucuronoside + UDP + H+ PlantCyc CPD-9460
      UDP-alpha-D-galactose + oleanolate 3 beta-D-glucuronoside -> UDP + oleanolate 3-beta-D-glucuronoside-(3,1)-galactoside + H+ PlantCyc CPD-9460
      UDP-alpha-D-glucose + oleanolate 3 beta-D-glucuronoside -> oleanolate 3-beta-D-glucuronoside-28-glucoside + UDP PlantCyc CPD-9460

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

Density: 1.3±0.1 g/cm3
Boiling Point: 750.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.9±6.0 kJ/mol
Flash Point: 228.6±26.4 °C
Index of Refraction: 1.590
Molar Refractivity: 167.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 9.88
ACD/KOC (pH 5.5): 15.94
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.44
Polar Surface Area: 154 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 495.8±5.0 cm3

Click to predict properties on the Chemicalize site


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