ChemSpider 2D Image | (2beta,3beta,5xi,9xi,16alpha,18xi)-16-(beta-D-Glucopyranosyloxy)-2,3-dihydroxy-23-oxoolean-12-en-28-oic acid | C36H56O11

(2β,3β,5ξ,9ξ,16α,18ξ)-16-(β-D-Glucopyranosyloxy)-2,3-dihydroxy-23-oxoolean-12-en-28-oic acid

  • Molecular FormulaC36H56O11
  • Average mass664.823 Da
  • Monoisotopic mass664.382263 Da
  • ChemSpider ID9961862

  • defined stereocentres - 13 of 16 defined stereocentres

More details:

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

(2β,3β,5ξ,9ξ,16α,18ξ)-16-(β-D-Glucopyranosyloxy)-2,3-dihydroxy-23-oxoolean-12-en-28-oic acid [ACD/IUPAC Name]
(2β,3β,5ξ,9ξ,16α,18ξ)-16-(β-D-Glucopyranosyloxy)-2,3-dihydroxy-23-oxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (2β,3β,5ξ,9ξ,16α,18ξ)-16-(β-D-glucopyranosyloxy)-2,3-dihydroxy-23-oxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 16-(β-D-glucopyranosyloxy)-2,3-dihydroxy-23-oxo-, (2β,3β,5ξ,9ξ,16α,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: 794.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.7±6.0 kJ/mol
Flash Point: 242.4±26.4 °C
Index of Refraction: 1.611
Molar Refractivity: 170.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 13.22
ACD/KOC (pH 5.5): 97.16
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.60
Polar Surface Area: 194 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 491.5±5.0 cm3

Click to predict properties on the Chemicalize site


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