[(11R,12S,13R,31R,33S,50R,51S,52R,70R,72S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,57,58,59,62,63,64,77,78-docosahydroxy-9,15,28,35,48,54,67,74-octaoxo-51-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34,41,49,53,68,71,73-dodecaoxatridecacyclo[73.3.1.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,72.052,70.055,60.061,66]octaconta-1(79),3,5,7,16,18,20,22,24,26,36,38,40(80),42,44,46,55,57,59,61,63,65,75,77-tetracosaen-12-yl] 3,4,5-trihydroxybenzoate
Grundinformationen
- Standard-SMILES
O=C1O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2Oc2cc(cc(O)c2O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2Oc2cc1cc(O)c2O- InChIKey
VLGWWDSHLSYKKP-QHNYOMBNSA-N- Summenformel
- C82H56O52
- Durchschnittliche Molmasse
- 1.873,3 g/mol
- Monoisotopische Masse
- 1.872,17376203
Überblick
VLGWWDSHLSYKKP-QHNYOMBNSA-N has been reported in Myricaria bracteata, Tamarix parviflora, and other organisms with data available.
Namen und Bezeichner
- Bevorzugter Name
- [(11R,12S,13R,31R,33S,50R,51S,52R,70R,72S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,57,58,59,62,63,64,77,78-docosahydroxy-9,15,28,35,48,54,67,74-octaoxo-51-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34,41,49,53,68,71,73-dodecaoxatridecacyclo[73.3.1.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,72.052,70.055,60.061,66]octaconta-1(79),3,5,7,16,18,20,22,24,26,36,38,40(80),42,44,46,55,57,59,61,63,65,75,77-tetracosaen-12-yl] 3,4,5-trihydroxybenzoate
- IUPAC
- [(11R,12S,13R,31R,33S,50R,51S,52R,70R,72S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,57,58,59,62,63,64,77,78-docosahydroxy-9,15,28,35,48,54,67,74-octaoxo-51-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34,41,49,53,68,71,73-dodecaoxatridecacyclo[73.3.1.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,72.052,70.055,60.061,66]octaconta-1(79),3,5,7,16,18,20,22,24,26,36,38,40(80),42,44,46,55,57,59,61,63,65,75,77-tetracosaen-12-yl] 3,4,5-trihydroxybenzoate
Namen und Synonyme
CHEMBL3581892
Datenbank-Bezeichner
- ChEMBL
CHEMBL3581892
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,7
- Polarare Oberfläche (TPSA)
- 866 Ų
- H-Brücken-Donoren
- 28
- H-Brücken-Akzeptoren
- 52
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 134
- Formalladung
- 0
- Komplexität
- 3.940
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
Wird geladen…