ChemSpider 2D Image | (3beta,5xi,16alpha,18alpha)-3-(beta-D-Glucopyranosyloxy)-16-hydroxyolean-12-en-28-oic acid | C36H58O9

(3β,5ξ,16α,18α)-3-(β-D-Glucopyranosyloxy)-16-hydroxyolean-12-en-28-oic acid

  • Molecular FormulaC36H58O9
  • Average mass634.840 Da
  • Monoisotopic mass634.408081 Da
  • ChemSpider ID58809750

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(3β,5ξ,16α,18α)-3-(β-D-Glucopyranosyloxy)-16-hydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,16α,18α)-3-(β-D-Glucopyranosyloxy)-16-hydroxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,16α,18α)-3-(β-D-glucopyranosyloxy)-16-hydroxyoléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-16-hydroxy-, (3β,5ξ,16α,18α)- [ACD/Index Name]
(4aR,5R,6aS,6bR,10S,12aR,12bR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
78285-90-2 [RN]
Ecliptasaponin A
MFCD00017386

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

Density: 1.3±0.1 g/cm3
Boiling Point: 752.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 125.1±6.0 kJ/mol
Flash Point: 228.6±26.4 °C
Index of Refraction: 1.595
Molar Refractivity: 168.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 589.59
ACD/KOC (pH 5.5): 1580.64
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 9.43
ACD/KOC (pH 7.4): 25.29
Polar Surface Area: 157 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 496.9±5.0 cm3

Click to predict properties on the Chemicalize site


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