[(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
Grundinformationen
- Standard-SMILES
CC(=O)O[C@@H]1[C@H](O)[C@]2(C)[C@H](OC(=O)C(C)C)OC[C@]3([C@H]4C(=O)[C@H](OC(C)=O)[C@]5(C)[C@@H](c6ccoc6)C[C@@H]6O[C@@]65[C@]4(C)[C@@H](O)C[C@@H]23)[C@H]1O- InChIKey
NFQBXMOVVDDJCV-YOGJINRTSA-N- Summenformel
- C34H44O13
- Durchschnittliche Molmasse
- 660,7 g/mol
- Monoisotopische Masse
- 660,27819147
Überblick
[(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate has been reported in Melia azedarach with data available.
Namen und Bezeichner
- Bevorzugter Name
- [(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
- IUPAC
- [(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 192 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 13
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 47
- Formalladung
- 0
- Komplexität
- 1.380
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