methyl (1S,2R,4S,5S,6S,10S)-5-hydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
Grundinformationen
- Standard-SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@@H]1O[C@]21C- InChIKey
WBFTYMQVABCVIU-FVBCGIQZSA-N- Summenformel
- C23H34O16
- Durchschnittliche Molmasse
- 566,5 g/mol
- Monoisotopische Masse
- 566,18468501
Überblick
1alpha-[6-O-(alpha-D-Galactopyranosyl)-beta-D-glucopyranosyloxy]-6alpha,7alpha-epoxy-5alpha-hydroxy-7-methyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester has been reported in Phlomoides rotata with data available.
Namen und Bezeichner
- Bevorzugter Name
- methyl (1S,2R,4S,5S,6S,10S)-5-hydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
- IUPAC
- methyl (1S,2R,4S,5S,6S,10S)-5-hydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
Datenbank-Bezeichner
- Nikkaji
- J2.431.678E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -4,7
- Polarare Oberfläche (TPSA)
- 247 Ų
- H-Brücken-Donoren
- 8
- H-Brücken-Akzeptoren
- 16
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 39
- Formalladung
- 0
- Komplexität
- 947
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