ChemSpider 2D Image | (3beta,5xi,9xi)-3-{[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-29-hydroxyolean-12-en-28-oic acid | C41H66O12

(3β,5ξ,9ξ)-3-{[2-O-(6-Deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy}-29-hydroxyolean-12-en-28-oic acid

  • Molecular FormulaC41H66O12
  • Average mass750.956 Da
  • Monoisotopic mass750.455444 Da
  • ChemSpider ID90615880

  • defined stereocentres - 16 of 18 defined stereocentres

More details:

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

(3β,5ξ,9ξ)-3-{[2-O-(6-Deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy}-29-hydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ)-3-{[2-O-(6-Desoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy}-29-hydroxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ)-3-{[2-O-(6-désoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy}-29-hydroxyoléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-29-hydroxy-, (3β,5ξ,9ξ)- [ACD/Index Name]
(2R,4aR,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Compound NP-024092

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

Density: 1.3±0.1 g/cm3
Boiling Point: 849.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.4±6.0 kJ/mol
Flash Point: 250.7±27.8 °C
Index of Refraction: 1.601
Molar Refractivity: 194.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 7.95
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 3949.23
ACD/KOC (pH 5.5): 6943.48
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 62.05
ACD/KOC (pH 7.4): 109.10
Polar Surface Area: 196 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 568.9±5.0 cm3

Click to predict properties on the Chemicalize site


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