ChemSpider 2D Image | (5S)-2-(3-{[(1S,4aS,6S,7R,7aS)-1-(beta-D-Glucopyranosyloxy)-4-(methoxycarbonyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxy}-3-oxo-1-propen-2-yl)-5-methylcyclopentanecarboxylic acid | C27H38O13

(5S)-2-(3-{[(1S,4aS,6S,7R,7aS)-1-(β-D-Glucopyranosyloxy)-4-(methoxycarbonyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxy}-3-oxo-1-propen-2-yl)-5-methylcyclopentanecarboxylic acid

  • Molecular FormulaC27H38O13
  • Average mass570.583 Da
  • Monoisotopic mass570.231262 Da
  • ChemSpider ID9278912

  • defined stereocentres - 11 of 13 defined stereocentres

More details:

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

(5S)-2-(3-{[(1S,4aS,6S,7R,7aS)-1-(β-D-Glucopyranosyloxy)-4-(methoxycarbonyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxy}-3-oxo-1-propen-2-yl)-5-methylcyclopentancarbonsäure [German] [ACD/IUPAC Name]
(5S)-2-(3-{[(1S,4aS,6S,7R,7aS)-1-(β-D-Glucopyranosyloxy)-4-(methoxycarbonyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxy}-3-oxo-1-propen-2-yl)-5-methylcyclopentanecarboxylic acid [ACD/IUPAC Name]
Acide (5S)-2-(3-{[(1S,4aS,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-4-(méthoxycarbonyl)-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxy}-3-oxo-1-propén-2-yl)-5-méthylcyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 6-[[2-[(3S)-2-carboxy-3-methylcyclopentyl]-1-oxo-2-propen-1-yl]oxy]-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, 4-methyl ester, (1S,4aS,6S,7R, 7aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 748.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.5±6.0 kJ/mol
Flash Point: 243.5±26.4 °C
Index of Refraction: 1.590
Molar Refractivity: 134.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.14
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.36
ACD/LogD (pH 7.4): -2.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 398.6±5.0 cm3

Click to predict properties on the Chemicalize site


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