ChemSpider 2D Image | Soyasaponin βg | C54H84O21

Soyasaponin βg

  • Molecular FormulaC54H84O21
  • Average mass1069.232 Da
  • Monoisotopic mass1068.550537 Da
  • ChemSpider ID144173

  • defined stereocentres - 26 of 26 defined stereocentres

More details:

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

(3β,22β)-24-Hydroxy-22-{[(2R)-5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl]oxy}olean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosidur onic acid [ACD/IUPAC Name]
(3β,22β)-24-Hydroxy-22-{[(2R)-5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl]oxy}olean-12-en-3-yl-6-desoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosidu ronsäure [German] [ACD/IUPAC Name]
143519-54-4 [RN]
4H-Pyran-4-one, 2-[[(3β,22β)-3-[[O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-β-D-galactopyranosyl-(1->2)-β-D-glucopyranuronosyl]oxy]-24-hydroxyolean-12-en-22-yl]oxy]-2,3-dihydro-5-hydroxy-6- methyl-, (2R)- [ACD/Index Name]
Acide 6-désoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronique de (3β,22β)-24-hydroxy-22-{[(2R)-5-hydroxy-6-méthyl-4-oxo-3,4-dihydro-2H-pyran-2-yl]oxy} oléan-12-én-3-yle [French] [ACD/IUPAC Name]
Soyasaponin βg
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4AR,6AR,6BS,8AR,9R,12AS,14AR,14BR)-9-{[(2R)-5-HYDROXY-6-METHYL-4-OXO-2,3-DIHYDROPYRAN-2-YL]OXY}-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}-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]OXY}OXAN-2-YL]OXY}-3,4-DIHYDROXYOXANE-2-CARBOXYLIC ACID
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4AR,6AR,6BS,8AR,9R,12AS,14AR,14BR)-9-{[(2R)-5-HYDROXY-6-METHYL-4-OXO-3,4-DIHYDRO-2H-PYRAN-2-YL]OXY}-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}-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]OXY}OXAN-2-YL]OXY}-3,4-DIHYDROXYOXANE-2-CARBOXYLIC ACID
(3β,4β,22β(R))-22-((3,4-Dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran-2-yl)oxy)-23-hydroxylean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1-2)-O-β-D-galactopyranosyl-(1-2)-β-D-Glucopyranosiduronic acid
145680-57-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.625
Molar Refractivity: 263.5±0.4 cm3
#H bond acceptors: 21
#H bond donors: 11
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 9.83
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 78.06
ACD/KOC (pH 5.5): 134.29
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 7.80
ACD/KOC (pH 7.4): 13.42
Polar Surface Area: 331 Å2
Polarizability: 104.5±0.5 10-24cm3
Surface Tension: 74.3±5.0 dyne/cm
Molar Volume: 745.0±5.0 cm3

Click to predict properties on the Chemicalize site


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