ChemSpider 2D Image | Scabiosaponin I | C59H96O27

Scabiosaponin I

  • Molecular FormulaC59H96O27
  • Average mass1237.377 Da
  • Monoisotopic mass1236.613892 Da
  • ChemSpider ID10187679

  • defined stereocentres - 34 of 34 defined stereocentres

More details:

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

6-O-β-D-Glucopyranosyl-1-O-[(3β)-3-{[β-D-glucopyranosyl-(1->3)-6-deoxy-α-L-mannopyranosyl-(1->2)-α-L-arabinopyranosyl]oxy}-19-hydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
6-O-β-D-Glucopyranosyl-1-O-[(3β)-3-{[β-D-glucopyranosyl-(1->3)-6-desoxy-α-L-mannopyranosyl-(1->2)-α-L-arabinopyranosyl]oxy}-19-hydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
6-O-β-D-Glucopyranosyl-1-O-[(3β)-3-{[β-D-glucopyranosyl-(1->3)-6-désoxy-α-L-mannopyranosyl-(1->2)-α-L-arabinopyranosyl]oxy}-19-hydroxy-28-oxours-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
Scabiosaponin I
β-D-Glucopyranose, 6-O-β-D-glucopyranosyl-1-O-[(3β)-3-[[O-β-D-glucopyranosyl-(1->3)-O-6-deoxy-α-L-mannopyranosyl-(1->2)-α-L-arabinopyranosyl]oxy]-19-hydroxy-28-oxours-12-en-28-yl]- [ACD/Index Name]
3-O-β-D-glucopyranosyl-(1->3)-α-L-rhamnopyranosyl-(1->2)-α-L-arabinopyra-nosylpomolic acid 28-O-β-D-glucopyranosyl-(1->6)-β-D-glucopyranoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL503811/

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 296.0±0.4 cm3
#H bond acceptors: 27
#H bond donors: 16
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 88.27
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 88.27
Polar Surface Area: 433 Å2
Polarizability: 117.3±0.5 10-24cm3
Surface Tension: 84.9±5.0 dyne/cm
Molar Volume: 817.9±5.0 cm3

Click to predict properties on the Chemicalize site


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