[(1S,3R,7R,10S,12S,13R,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosan-12-yl] acetate
Grundinformationen
- Standard-SMILES
CC(=O)O[C@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32C[C@]23CC[C@]4(C)C(=O)[C@@H](C)[C@@H]5[C@H]6OC(=O)[C@](C)(O)[C@H]6O[C@@](O2)(C(=O)[C@H]13)[C@@H]54- InChIKey
JQCBDAJOSGSDLH-NZHMWDBNSA-N- Summenformel
- C31H38O12
- Durchschnittliche Molmasse
- 602,6 g/mol
- Monoisotopische Masse
- 602,23632666
Überblick
[(1S,3R,7R,10S,12S,13R,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosan-12-yl] acetate has been reported in Schisandra lancifolia with data available.
Namen und Bezeichner
- Bevorzugter Name
- [(1S,3R,7R,10S,12S,13R,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosan-12-yl] acetate
- IUPAC
- [(1S,3R,7R,10S,12S,13R,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosan-12-yl] acetate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,4
- Polarare Oberfläche (TPSA)
- 161 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 12
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 43
- Formalladung
- 0
- Komplexität
- 1.410
Zugehörige Reaktionen
0
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