(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-4,6a,6b,11,11,14b-hexamethyl-2-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylic acid
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)CC(=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(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
HEUZBDLRNPBLTA-BXEXRDTNSA-N- Summenformel
- C53H82O24
- Durchschnittliche Molmasse
- 1.103,2 g/mol
- Monoisotopische Masse
- 1.102,5196035
Überblick
HEUZBDLRNPBLTA-BXEXRDTNSA-N has been reported in Polygala japonica with data available.
Namen und Bezeichner
- Bevorzugter Name
- (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-4,6a,6b,11,11,14b-hexamethyl-2-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylic acid
- IUPAC
- (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-4,6a,6b,11,11,14b-hexamethyl-2-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,8
- Polarare Oberfläche (TPSA)
- 388 Ų
- H-Brücken-Donoren
- 13
- H-Brücken-Akzeptoren
- 24
- Frei drehbare Bindungen
- 12
- Schwere Atome
- 77
- Formalladung
- 0
- Komplexität
- 2.230
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