[(1R,1'R,2S,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
Grundinformationen
- Standard-SMILES
CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@]35C[C@@H](OC(C)=O)[C@]3(C)[C@H]6[C@H](C)C[C@@]7(O[C@H]6C[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)O[C@H](O)[C@]2(C)O[C@H]72)[C@H](O)[C@H]1O- InChIKey
PGTPUTFNHDMKJT-GKTAHCIXSA-N- Summenformel
- C39H58O12
- Durchschnittliche Molmasse
- 718,9 g/mol
- Monoisotopische Masse
- 718,3928273
Überblick
PGTPUTFNHDMKJT-GKTAHCIXSA-N has been reported in Actaea racemosa with data available.
Namen und Bezeichner
- Bevorzugter Name
- [(1R,1'R,2S,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
- IUPAC
- [(1R,1'R,2S,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,9
- Polarare Oberfläche (TPSA)
- 163 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 12
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 51
- Formalladung
- 0
- Komplexität
- 1.500
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