(4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Grundinformationen
- Standard-SMILES
C=C1CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7C[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1- InChIKey
CTAXKXXRTUTPCW-UCSHQVKUSA-N- Summenformel
- C53H84O19
- Durchschnittliche Molmasse
- 1.025,2 g/mol
- Monoisotopische Masse
- 1.024,56068047
Überblick
CTAXKXXRTUTPCW-UCSHQVKUSA-N has been reported in Guaiacum officinale with data available.
Namen und Bezeichner
- Bevorzugter Name
- (4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- IUPAC
- (4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 304 Ų
- H-Brücken-Donoren
- 11
- H-Brücken-Akzeptoren
- 19
- Frei drehbare Bindungen
- 10
- Schwere Atome
- 72
- Formalladung
- 0
- Komplexität
- 2.020
Zugehörige Reaktionen
0
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