ChemSpider 2D Image | Butyl (5xi,9xi,14xi,18xi)-30-hydroxy-11,30-dioxoolean-12-en-3-yl 2-O-(6-methyl-beta-D-allopyranuronosyl)-beta-D-allopyranosiduronate | C47H72O16

Butyl (5ξ,9ξ,14ξ,18ξ)-30-hydroxy-11,30-dioxoolean-12-en-3-yl 2-O-(6-methyl-β-D-allopyranuronosyl)-β-D-allopyranosiduronate

  • Molecular FormulaC47H72O16
  • Average mass893.065 Da
  • Monoisotopic mass892.482056 Da
  • ChemSpider ID10142536
  • defined stereocentres - 14 of 19 defined stereocentres


More details:






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

Butyl (5ξ,9ξ,14ξ,18ξ)-30-hydroxy-11,30-dioxoolean-12-en-3-yl 2-O-(6-methyl-β-D-allopyranuronosyl)-β-D-allopyranosiduronate [ACD/IUPAC Name]
Butyl-(5ξ,9ξ,14ξ,18ξ)-30-hydroxy-11,30-dioxoolean-12-en-3-yl-2-O-(6-methyl-β-D-allopyranuronosyl)-β-D-allopyranosiduronat [German] [ACD/IUPAC Name]
Olean-12-en-30-oic acid, 3-[[6-butyl-2-O-(6-methyl-β-D-allopyranuronosyl)-β-D-allopyranuronosyl]oxy]-11-oxo-, (5ξ,9ξ,14ξ,18ξ)- [ACD/Index Name]
Methyl-n-buthy-uralsaponin A esters

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

Density: 1.3±0.1 g/cm3
Boiling Point: 920.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.9±6.0 kJ/mol
Flash Point: 260.8±27.8 °C
Index of Refraction: 1.586
Molar Refractivity: 224.9±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 10.46
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 12884.07
ACD/KOC (pH 5.5): 17390.58
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 204.24
ACD/KOC (pH 7.4): 275.68
Polar Surface Area: 245 Å2
Polarizability: 89.2±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 669.9±5.0 cm3

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