ChemSpider 2D Image | (3beta,5xi,9xi,22beta)-22,29-Dihydroxy-29-oxoolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid | C48H76O19

(3β,5ξ,9ξ,22β)-22,29-Dihydroxy-29-oxoolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronic acid

  • Molecular FormulaC48H76O19
  • Average mass957.106 Da
  • Monoisotopic mass956.498108 Da
  • ChemSpider ID68151722

  • defined stereocentres - 23 of 25 defined stereocentres

More details:

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

(3β,5ξ,9ξ,22β)-22,29-Dihydroxy-29-oxoolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ,22β)-22,29-Dihydroxy-29-oxoolean-12-en-3-yl-6-desoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 6-désoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronique de (3β,5ξ,9ξ,22β)-22,29-dihydroxy-29-oxooléan-12-én-3-yle [French] [ACD/IUPAC Name]
Olean-12-en-29-oic acid, 3-[[O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-β-D-galactopyranosyl-(1->2)-β-D-glucopyranuronosyl]oxy]-22-hydroxy-, (3β,5ξ,9ξ,22β)- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,11S,12aS,14bR)-11-carboxy-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
124853-92-5 [RN]
Saponin 2

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1049.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 173.9±6.0 kJ/mol
Flash Point: 299.2±27.8 °C
Index of Refraction: 1.627
Molar Refractivity: 234.8±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 8.84
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 5.64
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 312 Å2
Polarizability: 93.1±0.5 10-24cm3
Surface Tension: 76.1±5.0 dyne/cm
Molar Volume: 662.9±5.0 cm3

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