ChemSpider 2D Image | Soyasaponin I | C48H78O18

Soyasaponin I

  • Molecular FormulaC48H78O18
  • Average mass943.122 Da
  • Monoisotopic mass942.518799 Da
  • ChemSpider ID108898

  • defined stereocentres - 25 of 25 defined stereocentres

More details:

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

Soyasaponin I
(3β,22β)-22,24-Dihydroxyolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,22β)-22,24-Dihydroxyolean-12-en-3-yl-6-desoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
51330-27-9 [RN]
Acide 6-désoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronique de (3β,22β)-22,24-dihydroxyoléan-12-én-3-yle [French] [ACD/IUPAC Name]
soyasaponin 1
Soyasaponin Bb
Soyasaponin-Bb
β-D-Glucopyranosiduronic acid, (3β,22β)-22,24-dihydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-β-D-galactopyranosyl-(1->2)- [ACD/Index Name]
(2S,3S,4S,5R,6R)-5-(((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxy-6-(((3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
More...

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

AIDS000571 [DBID]
AIDS-000571 [DBID]
C08983 [DBID]
CCRIS 6617 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1024.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 169.5±6.0 kJ/mol
Flash Point: 291.2±27.8 °C
Index of Refraction: 1.622
Molar Refractivity: 234.7±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 8.99
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 35.64
ACD/KOC (pH 5.5): 76.62
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 3.60
ACD/KOC (pH 7.4): 7.75
Polar Surface Area: 295 Å2
Polarizability: 93.0±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 666.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement