(1R,2R,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-46-carboxylic acid
Grundinformationen
- Standard-SMILES
O=C1OC[C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]([C@@H]3OC(=O)c5c-4c(O)c(O)c(O)c5[C@H]3C(=O)O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O- InChIKey
ZTOKIAYQNMCRRX-DUOWUDDESA-N- Summenformel
- C42H26O27
- Durchschnittliche Molmasse
- 962,6 g/mol
- Monoisotopische Masse
- 962,06614557
Überblick
ZTOKIAYQNMCRRX-DUOWUDDESA-N has been reported in Quercus mongolica with data available.
Namen und Bezeichner
- Bevorzugter Name
- (1R,2R,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-46-carboxylic acid
- IUPAC
- (1R,2R,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-46-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 472 Ų
- H-Brücken-Donoren
- 16
- H-Brücken-Akzeptoren
- 27
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 69
- Formalladung
- 0
- Komplexität
- 2.060
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