ChemSpider 2D Image | Swertipunicoside | C33H26O17

Swertipunicoside

  • Molecular FormulaC33H26O17
  • Average mass694.549 Da
  • Monoisotopic mass694.117004 Da
  • ChemSpider ID4479269

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-(1,1',3',4,6',7',8-heptahydroxy-6-methoxy-9,9'-dioxo-9H,9'H-2,4'-bixanthen-2'-yl)-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-(1,1',3',4,6',7',8-heptahydroxy-6-methoxy-9,9'-dioxo-9H,9'H-2,4'-bixanthen-2'-yl)-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-(1,1',3',4,6',7',8-heptahydroxy-6-méthoxy-9,9'-dioxo-9H,9'H-2,4'-bixanthén-2'-yl)-D-glucitol [French] [ACD/IUPAC Name]
(2,4'-Bi-9H-xanthene)-9,9'-dione, 2'-β-D-glucopyranosyl-1,1',3',4,6',7',8-heptahydroxy-6-methoxy-
[2,4'-Bi-9H-xanthene]-9,9'-dione, 2'-β-D-glucopyranosyl-1,1',3',4,6',7',8-heptahydroxy-6-methoxy-
137570-21-9 [RN]
D-Glucitol, 1,5-anhydro-1-C-(1,1',3',4,6',7',8-heptahydroxy-6-methoxy-9,9'-dioxo[2,4'-bi-9H-xanthen]-2'-yl)-, (1S)- [ACD/Index Name]
Swertipunicoside
1,3,6,7-TETRAHYDROXY-2-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4-(1,4,8-TRIHYDROXY-6-METHOXY-9-OXO-9H-XANTHEN-2-YL)-9H-XANTHEN-9-ONE
1,3,6,7-TETRAHYDROXY-2-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4-(1,4,8-TRIHYDROXY-6-METHOXY-9-OXOXANTHEN-2-YL)XANTHEN-9-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS006692 [DBID]
AIDS-006692 [DBID]
  • Miscellaneous

    • Chemical Class:

      A <element>C</element>-glycosyl compound that is the 2'-<element>C</element>-<stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl derivative of 1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydrox y-9'-oxo-4'-xanthyl)xanthone; isolated from <ital>Swertia punicea</ital>. ChEBI CHEBI:66538
      A C-glycosyl compound that is the 2'-C-beta-D-glucopyranosyl derivative of 1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydrox; y-9'-oxo-4'-xanthyl)xanthone; isolated from Swertia punicea. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66538
      A C-glycosyl compound that is the 2'-C-beta-D-glucopyranosyl derivative of 1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone; isolated from Swertia punicea. ChEBI CHEBI:66538

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1148.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 177.6±3.0 kJ/mol
Flash Point: 370.3±27.8 °C
Index of Refraction: 1.811
Molar Refractivity: 163.1±0.3 cm3
#H bond acceptors: 17
#H bond donors: 11
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 45.83
ACD/LogD (pH 7.4): -3.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 294 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 115.6±3.0 dyne/cm
Molar Volume: 377.9±3.0 cm3

Click to predict properties on the Chemicalize site


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