[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19R,20R,21S)-4,21-diacetyloxy-6-(furan-3-yl)-12,19,20-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
Grundinformationen
- Standard-SMILES
CC[C@@H](C)C(=O)O[C@H]1OC[C@@]23[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]2[C@]1(C)[C@H](OC(C)=O)[C@H](O)[C@@H]3O- InChIKey
QNXRBOOJZMYITN-IHNNUTLMSA-N- Summenformel
- C35H46O13
- Durchschnittliche Molmasse
- 674,7 g/mol
- Monoisotopische Masse
- 674,29384153
Überblick
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19R,20R,21S)-4,21-diacetyloxy-6-(furan-3-yl)-12,19,20-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate has been reported in Melia azedarach with data available.
Namen und Bezeichner
- Bevorzugter Name
- [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19R,20R,21S)-4,21-diacetyloxy-6-(furan-3-yl)-12,19,20-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
- IUPAC
- [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19R,20R,21S)-4,21-diacetyloxy-6-(furan-3-yl)-12,19,20-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 192 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 13
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 48
- Formalladung
- 0
- Komplexität
- 1.400
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