ChemSpider 2D Image | Soyasaponin III | C42H68O14

Soyasaponin III

  • Molecular FormulaC42H68O14
  • Average mass796.981 Da
  • Monoisotopic mass796.460938 Da
  • ChemSpider ID10245008

  • defined stereocentres - 20 of 20 defined stereocentres

More details:

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

(3β,22β)-22,24-Dihydroxyolean-12-en-3-yl 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,22β)-22,24-Dihydroxyolean-12-en-3-yl-2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
55304-02-4 [RN]
Acide 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronique de (3β,22β)-22,24-dihydroxyoléan-12-én-3-yle [French] [ACD/IUPAC Name]
Soyasaponin III
β-D-Glucopyranosiduronic acid, (3β,22β)-22,24-dihydroxyolean-12-en-3-yl 2-O-β-D-galactopyranosyl- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
(3β,4β,21α)-21,23-dihydroxyolean-12-en-3-yl-2-O-β-D-galactopyranosyl-β-D-Glucopyranosiduronic acid
b-D-Glucopyranosiduronic acid, (3b,4b,22b)-22,23-dihydroxyolean-12-en-3-yl 2-O-b-D-galactopyranosyl-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 910.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.3±6.0 kJ/mol
Flash Point: 267.8±27.8 °C
Index of Refraction: 1.615
Molar Refractivity: 202.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 3.00
ACD/KOC (pH 5.5): 13.03
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.32
Polar Surface Area: 236 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 580.3±5.0 cm3

Click to predict properties on the Chemicalize site


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