[(2R,3S,4R,5R)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5S,6aS,6aR,6bS,8aS,10S,11R,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
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)C[C@@H](O)[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@@H]7O)C(CO)(CO)[C@H]6CC[C@]5(C)[C@@]3(C)C[C@@H]4O)OC[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
WHADRFMYRLBVAJ-VAIDWMKSSA-N- Summenformel
- C58H94O29
- Durchschnittliche Molmasse
- 1.255,3 g/mol
- Monoisotopische Masse
- 1.254,58807699
Überblick
WHADRFMYRLBVAJ-VAIDWMKSSA-N has been reported in Platycodon grandiflorus with data available.
Namen und Bezeichner
- Bevorzugter Name
- [(2R,3S,4R,5R)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5S,6aS,6aR,6bS,8aS,10S,11R,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- [(2R,3S,4R,5R)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,5S,6aS,6aR,6bS,8aS,10S,11R,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -4,1
- Polarare Oberfläche (TPSA)
- 474 Ų
- H-Brücken-Donoren
- 18
- H-Brücken-Akzeptoren
- 29
- Frei drehbare Bindungen
- 15
- Schwere Atome
- 87
- Formalladung
- 0
- Komplexität
- 2.420
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