[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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]3OC[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)C[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O- InChIKey
QCSVCLHHOHCALH-MOKREIDFSA-N- Summenformel
- C35H56O10
- Durchschnittliche Molmasse
- 636,8 g/mol
- Monoisotopische Masse
- 636,38734799
Überblick
[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has been reported in Centipeda minima with data available.
Namen und Bezeichner
- Bevorzugter Name
- [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-1,10,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 177 Ų
- H-Brücken-Donoren
- 7
- H-Brücken-Akzeptoren
- 10
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 45
- Formalladung
- 0
- Komplexität
- 1.220
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