3,4,5-trihydroxy-2-[[(1S,2R,19S,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid
Grundinformationen
- Standard-SMILES
O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]2[C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]12)c1cc(O)c(O)c(O)c1- InChIKey
OYARBSAMUGUQJW-UDOARKTFSA-N- Summenformel
- C48H32O31
- Durchschnittliche Molmasse
- 1.104,7 g/mol
- Monoisotopische Masse
- 1.104,09275424
Überblick
OYARBSAMUGUQJW-UDOARKTFSA-N has been reported in Juglans regia with data available.
Namen und Bezeichner
- Bevorzugter Name
- 3,4,5-trihydroxy-2-[[(1S,2R,19S,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid
- IUPAC
- 3,4,5-trihydroxy-2-[[(1S,2R,19S,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 531 Ų
- H-Brücken-Donoren
- 18
- H-Brücken-Akzeptoren
- 31
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 79
- Formalladung
- 0
- Komplexität
- 2.260
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
Wird geladen…