ChemSpider 2D Image | (3alpha,5xi,9xi,18xi)-3-{[beta-D-Galactopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosyl]oxy}olean-12-en-28-oic acid | C48H78O18

(3α,5ξ,9ξ,18ξ)-3-{[β-D-Galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->2)]-β-D-glucopyranosyl]oxy}olean-12-en-28-oic acid

  • Molecular FormulaC48H78O18
  • Average mass943.122 Da
  • Monoisotopic mass942.518799 Da
  • ChemSpider ID8277891

  • defined stereocentres - 20 of 23 defined stereocentres

More details:

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

(3α,5ξ,9ξ,18ξ)-3-{[β-D-Galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->;2)]-β-D-glucopyranosyl]oxy}olean-12-en-28-oic acid [ACD/IUPAC Name]
(3α,5ξ,9ξ,18ξ)-3-{[β-D-Galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->;2)]-β-D-glucopyranosyl]oxy}olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3α,5ξ,9ξ,18ξ)-3-{[β-D-galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->2)]-β-D-glucopyranosyl]oxy}oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[[O-β-D-galactopyranosyl-(1->3)-O-[β-D-glucopyranosyl-(1->2)]-β-D-glucopyranosyl]oxy]-, (3α,5ξ,9ξ,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: 1024.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 169.6±6.0 kJ/mol
Flash Point: 291.4±27.8 °C
Index of Refraction: 1.623
Molar Refractivity: 234.7±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 39.14
ACD/KOC (pH 5.5): 263.24
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.15
Polar Surface Area: 295 Å2
Polarizability: 93.1±0.5 10-24cm3
Surface Tension: 74.3±5.0 dyne/cm
Molar Volume: 665.7±5.0 cm3

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