(1S,1'S,3R,3'R,5R,6R,7'R,8S,9'S,10'S,11R)-12'-acetyl-10'-hydroxy-6,9'-dimethyl-4'-methylidene-5-[(E)-3-oxobut-1-enyl]spiro[4,9-dioxatricyclo[6.3.0.03,5]undecane-11,13'-6-oxatricyclo[8.4.0.03,7]tetradec-11-ene]-5',10-dione
Grundinformationen
- Standard-SMILES
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@]4(C[C@@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)[C@]2(/C=C/C(C)=O)O[C@@H]2C[C@H]14- InChIKey
ZEZSJAFXKAFJOL-YVHWINSBSA-N- Summenformel
- C30H36O8
- Durchschnittliche Molmasse
- 524,6 g/mol
- Monoisotopische Masse
- 524,24101811
Überblick
(1S,1'S,3R,3'R,5R,6R,7'R,8S,9'S,10'S,11R)-12'-acetyl-10'-hydroxy-6,9'-dimethyl-4'-methylidene-5-[(E)-3-oxobut-1-enyl]spiro[4,9-dioxatricyclo[6.3.0.03,5]undecane-11,13'-6-oxatricyclo[8.4.0.03,7]tetradec-11-ene]-5',10-dione has been reported in Xanthium pungens and Xanthium strumarium with data available.
Namen und Bezeichner
- Bevorzugter Name
- (1S,1'S,3R,3'R,5R,6R,7'R,8S,9'S,10'S,11R)-12'-acetyl-10'-hydroxy-6,9'-dimethyl-4'-methylidene-5-[(E)-3-oxobut-1-enyl]spiro[4,9-dioxatricyclo[6.3.0.03,5]undecane-11,13'-6-oxatricyclo[8.4.0.03,7]tetradec-11-ene]-5',10-dione
- IUPAC
- (1S,1'S,3R,3'R,5R,6R,7'R,8S,9'S,10'S,11R)-12'-acetyl-10'-hydroxy-6,9'-dimethyl-4'-methylidene-5-[(E)-3-oxobut-1-enyl]spiro[4,9-dioxatricyclo[6.3.0.03,5]undecane-11,13'-6-oxatricyclo[8.4.0.03,7]tetradec-11-ene]-5',10-dione
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 120 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 38
- Formalladung
- 0
- Komplexität
- 1.210
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