ChemSpider 2D Image | (9R,9'R)-5-{[2-O-(Carboxycarbonyl)-beta-D-glucopyranosyl]oxy}-5'-(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid | C44H38O23

(9R,9'R)-5-{[2-O-(Carboxycarbonyl)-β-D-glucopyranosyl]oxy}-5'-(β-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid

  • Molecular FormulaC44H38O23
  • Average mass934.759 Da
  • Monoisotopic mass934.180359 Da
  • ChemSpider ID30776977

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(9R,9'R)-5-{[2-O-(Carboxycarbonyl)-β-D-glucopyranosyl]oxy}-5'-(β-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracen-2,2'-dicarbonsäure [German] [ACD/IUPAC Name]
(9R,9'R)-5-{[2-O-(Carboxycarbonyl)-β-D-glucopyranosyl]oxy}-5'-(β-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid [ACD/IUPAC Name]
[9,9'-Bianthracene]-2,2'-dicarboxylic acid, 5-[[2-O-(carboxycarbonyl)-β-D-glucopyranosyl]oxy]-5'-(β-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (9R,9'R)- [ACD/Index Name]
Acide (9R,9'R)-5-{[2-O-(carboxycarbonyl)-β-D-glucopyranosyl]oxy}-5'-(β-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tétrahydro-9,9'-bianthracène-2,2'-dicarboxylique [French] [ACD/IUPAC Name]
(9R)-9-(2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-[carboxy(oxo)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-10-oxo-9,10-dihydroanthracen-9-yl)-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid
(9R)-9-[(9R)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-10-oxo-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,
(9R)-9-[(9R)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-10-oxo-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihy
(9R)-9-[(9R)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-10-oxo-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracene-2-c
11137-63-6 [RN]
Sennoside E

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

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1211.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 188.4±3.0 kJ/mol
Flash Point: 363.3±30.6 °C
Index of Refraction: 1.808
Molar Refractivity: 212.8±0.4 cm3
#H bond acceptors: 23
#H bond donors: 12
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.14
ACD/LogD (pH 5.5): -3.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 391 Å2
Polarizability: 84.4±0.5 10-24cm3
Surface Tension: 140.9±5.0 dyne/cm
Molar Volume: 494.3±5.0 cm3

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