Grundinformationen
- Standard-SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O- InChIKey
KVWTUWYHUKDWNS-LHJNYBJOSA-N- Summenformel
- C53H84O24
- Durchschnittliche Molmasse
- 1.105,2 g/mol
Überblick
Polygalasaponin Xxviii has been reported in Polygala tenuifolia, Polygala amarella, and other organisms with data available.
Namen und Bezeichner
- Bevorzugter Name
- Polygalasaponin Xxviii
- IUPAC
- (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
- Englischer Name
- polygalasaponin XXVIII
- Summenformel
- C53H84O24
- Molmasse
- 1105.21966
Namen und Synonyme
176182-01-73-O-beta-D-glucopyranosyl pesenegenin 28-O-beta-D-xylopyranosyl (1-->4)-alpha-L-rhamnopyranosyl (1-->2)-beta-D-fucopyranosyl esterRefChem:175145(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-((2S,3R,4S,5R,6R)-3-((2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl)oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid3-O-beta-D-Glucopyranosyl presenegenin-28-O-beta-D-galactopyranosyl-(1-3)-beta-D-xylopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-2)-(beta-D-glucopyranosyl-(1-3))-beta-D-fucopyranosideorb2564057HY-N12578TN7769CS-0997015polygalasaponin XXVIIIOlean-12-ene-23,28-dioic acid, 3-(β-D-glucopyranosyloxy)-2,27-dihydroxy-, 28-(O-β-D-xylopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl) ester, (2β,3β,4α)-
Datenbank-Bezeichner
- CAS
176182-01-7- PubChem CID
- 197711
- ChEMBL
CHEMBL453933- Nikkaji
- J724.481I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1,7
- Polarare Oberfläche (TPSA)
- 391 Ų
- H-Brücken-Donoren
- 14
- H-Brücken-Akzeptoren
- 24
- Frei drehbare Bindungen
- 12
- Schwere Atome
- 77
- Formalladung
- 0
- Komplexität
- 2.180
Physikochemische Eigenschaften
- Dichte
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- 4.14 · 4.14±0.70(Predicted)
Chemie und Industrie
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