ChemSpider 2D Image | Methyl (2beta,3beta)-3-{[4-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl]oxy}-2,23-dihydroxy-28-oxo-28-(propylamino)olean-12-en-30-oate | C45H73NO15

Methyl (2β,3β)-3-{[4-O-(β-D-glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-28-oxo-28-(propylamino)olean-12-en-30-oate

  • Molecular FormulaC45H73NO15
  • Average mass868.059 Da
  • Monoisotopic mass867.498047 Da
  • ChemSpider ID23298166

  • 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-28-oxo-28-(propylamino)oléan-12-én-30-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (2β,3β)-3-{[4-O-(β-D-glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-28-oxo-28-(propylamino)olean-12-en-30-oate [ACD/IUPAC Name]
Methyl-(2β,3β)-3-{[4-O-(β-D-glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-28-oxo-28-(propylamino)olean-12-en-30-oat [German] [ACD/IUPAC Name]
Olean-12-en-30-oic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxy-28-oxo-28-(propylamino)-, methyl ester, (2β,3β)- [ACD/Index Name]
(2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-methyl 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)-2,6a,6b,9,12a-pentamethyl-4a-(propylcarbamoyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL392453/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 969.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.1±6.0 kJ/mol
Flash Point: 540.0±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 220.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 142.12
ACD/KOC (pH 5.5): 1208.40
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 142.12
ACD/KOC (pH 7.4): 1208.39
Polar Surface Area: 254 Å2
Polarizability: 87.4±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 640.3±5.0 cm3

Click to predict properties on the Chemicalize site


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