(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,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-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Grundinformationen
- CAS
882664-72-4- 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@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[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
AWUKSVPVFAMJKF-UCOQPZAKSA-N- Summenformel
- C47H74O19
- Durchschnittliche Molmasse
- 943,1 g/mol
- Monoisotopische Masse
- 942,48243013
Überblick
Polygalasaponin E has been reported in Polygala japonica with data available.
Namen und Bezeichner
- Bevorzugter Name
- (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,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-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
- IUPAC
- (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,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-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
- Englischer Name
- Polygalasaponin E
- Summenformel
- C47H74O19
- Molmasse
- 943.08
Namen und Synonyme
882664-72-4CHEMBL503227orb1680221SCHEMBL30880322TN6531AKOS040763538Polygalasaponin EOlean-12-ene-23,28-dioic acid, 2,3-dihydroxy-, 28-(O-β-D-xylopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-β-D-glucopyranosyl) ester, (2β,3β,4α)- (9CI)
Datenbank-Bezeichner
- CAS
882664-72-4- PubChem CID
- 11571566
- ChEMBL
CHEMBL503227- Nikkaji
- J2.315.909K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 312 Ų
- H-Brücken-Donoren
- 11
- H-Brücken-Akzeptoren
- 19
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 66
- Formalladung
- 0
- Komplexität
- 1.860
Physikochemische Eigenschaften
- Siedepunkt
- 1016 · 1016.0±65.0 °C(Predicted)
- Dichte
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 4.29 · 4.29±0.70(Predicted)
Chemie und Industrie
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