ChemSpider 2D Image | esculentoside A | C42H66O16

esculentoside A

  • Molecular FormulaC42H66O16
  • Average mass826.964 Da
  • Monoisotopic mass826.435059 Da
  • ChemSpider ID9832660

  • defined stereocentres - 20 of 20 defined stereocentres

More details:

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

(2β,3β)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid [ACD/IUPAC Name]
(2β,3β)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-30-oxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
65497-07-6 [RN]
Acide (2β,3β)-3-{[4-O-(β-D-glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-méthoxy-30-oxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
esculentoside A
Olean-12-ene-28,30-dioic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxy-, 30-methyl ester, (2β,3β)- [ACD/Index Name]
(2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-(((2S,3R,4R,5R)-3,4-dihydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
(2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-((2S,3R,4R,5R)-3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-yloxy)-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
MFCD27980582
Phytolaccasaponin E
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 936.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.6±6.0 kJ/mol
Flash Point: 275.3±27.8 °C
Index of Refraction: 1.620
Molar Refractivity: 204.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 5.63
ACD/KOC (pH 5.5): 56.92
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 262 Å2
Polarizability: 81.0±0.5 10-24cm3
Surface Tension: 73.5±5.0 dyne/cm
Molar Volume: 582.2±5.0 cm3

Click to predict properties on the Chemicalize site


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