[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Grundinformationen
- Standard-SMILES
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OS(=O)(=O)O)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O- InChIKey
DFXHRBSEENKJFW-JVJIQXRHSA-N- Summenformel
- C36H58O17S2
- Durchschnittliche Molmasse
- 827 g/mol
- Monoisotopische Masse
- 826,3115424
Überblick
DFXHRBSEENKJFW-JVJIQXRHSA-N has been reported in Melissa officinalis with data available.
Namen und Bezeichner
- Bevorzugter Name
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 301 Ų
- H-Brücken-Donoren
- 8
- H-Brücken-Akzeptoren
- 17
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 55
- Formalladung
- 0
- Komplexität
- 1.760
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