ChemSpider 2D Image | Saponarioside K | C48H76O21

Saponarioside K

  • Molecular FormulaC48H76O21
  • Average mass989.104 Da
  • Monoisotopic mass988.487915 Da
  • ChemSpider ID10278751

  • defined stereocentres - 23 of 23 defined stereocentres

More details:

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

Saponarioside K
β-D-Glucopyranose, O-β-D-glucopyranosyl-(1->3)-O-[β-D-glucopyranosyl-(1->6)]-1-O-[[(1R,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,12,12a-tetradecahydro-6-h ydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-6a(2H)-chrysenyl]carbonyl]- [ACD/Index Name]
β-D-Glucopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->6)]-1-O-{[(1R,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyvinyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a ;,12,12a-tetradecahydro-6a(2H)-chrysenyl]carbonyl}-β-D-glucopyranose [ACD/IUPAC Name]
β-D-Glucopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->6)]-1-O-{[(1R,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyvinyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a ;,12,12a-tetradecahydro-6a(2H)-chrysenyl]carbonyl}-β-D-glucopyranose [German] [ACD/IUPAC Name]
β-D-Glucopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->6)]-1-O-{[(1R,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyvinyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentaméthyl-1,3,4,4a,4b,5,6,7,8,9,10,10a ;,12,12a-tétradécahydro-6a(2H)-chrysényl]carbonyl}-β-D-glucopyranose [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1105.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 183.6±6.0 kJ/mol
Flash Point: 314.1±27.8 °C
Index of Refraction: 1.634
Molar Refractivity: 239.5±0.4 cm3
#H bond acceptors: 21
#H bond donors: 13
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.15
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 353 Å2
Polarizability: 94.9±0.5 10-24cm3
Surface Tension: 81.4±5.0 dyne/cm
Molar Volume: 670.0±5.0 cm3

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