ChemSpider 2D Image | (2beta,3beta,5xi,6beta,9xi)-3-(beta-D-Glucopyranosyloxy)-2,6,23-trihydroxyolean-12-en-28-oic acid | C36H58O11

(2β,3β,5ξ,6β,9ξ)-3-(β-D-Glucopyranosyloxy)-2,6,23-trihydroxyolean-12-en-28-oic acid

  • Molecular FormulaC36H58O11
  • Average mass666.839 Da
  • Monoisotopic mass666.397888 Da
  • ChemSpider ID112747257

  • defined stereocentres - 14 of 16 defined stereocentres

More details:

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

(2β,3β,5ξ,6β,9ξ)-3-(β-D-Glucopyranosyloxy)-2,6,23-trihydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(2β,3β,5ξ,6β,9ξ)-3-(β-D-Glucopyranosyloxy)-2,6,23-trihydroxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (2β,3β,5ξ,6β,9ξ)-3-(β-D-glucopyranosyloxy)-2,6,23-trihydroxyoléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-2,6,23-trihydroxy-, (2β,3β,5ξ,6β,9ξ)- [ACD/Index Name]
(4aS,6aS,6bR,8R,9R,10R,11S,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Compound NP-017662
NCGC00384894-01C36H58O113-(Hexopyranosyloxy)-2,6,23-trihydroxyolean-12-en-28-oic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 817.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.2±6.0 kJ/mol
Flash Point: 249.7±27.8 °C
Index of Refraction: 1.616
Molar Refractivity: 171.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 9.32
ACD/KOC (pH 5.5): 91.74
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.44
Polar Surface Area: 197 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 491.8±5.0 cm3

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