ChemSpider 2D Image | (2beta,3beta,9xi,10xi,17xi,18xi)-3-{[4-O-(beta-D-Glucopyranosyl)-beta-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid | C42H66O16

(2β,3β,9ξ,10ξ,17ξ,18ξ)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid

  • Molecular FormulaC42H66O16
  • Average mass826.964 Da
  • Monoisotopic mass826.435059 Da
  • ChemSpider ID8593451

  • defined stereocentres - 16 of 20 defined stereocentres

More details:

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

(2β,3β,9ξ,10ξ,17ξ,18ξ)-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,9ξ,10ξ,17ξ,18ξ)-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]
Acide (2β,3β,9ξ,10ξ,17ξ,18ξ)-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]
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,9ξ,10ξ,17ξ,18ξ)- [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: 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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