methyl (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,12aS,13R,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Grundinformationen
- Standard-SMILES
COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=C[C@@H](OC)[C@@H]3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O- InChIKey
LWZUUXAVNOVYBW-VZMBOOLYSA-N- Summenformel
- C49H80O19
- Durchschnittliche Molmasse
- 973,1 g/mol
- Monoisotopische Masse
- 972,52938034
Überblick
LWZUUXAVNOVYBW-VZMBOOLYSA-N has been reported in Nigella sativa with data available.
Namen und Bezeichner
- Bevorzugter Name
- methyl (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,12aS,13R,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- methyl (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,12aS,13R,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 293 Ų
- H-Brücken-Donoren
- 10
- H-Brücken-Akzeptoren
- 19
- Frei drehbare Bindungen
- 11
- Schwere Atome
- 68
- Formalladung
- 0
- Komplexität
- 1.850
Zugehörige Reaktionen
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