10-Ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azatetracyclo[7.6.1.01,12.04,16]hexadec-9(16)-en-14-one
Grundinformationen
- CAS
20675-62-1- Standard-SMILES
CCC1C2=C3N(CCCC2)C(C2CC(C)C(=O)O2)CC32OC(=O)C(C)C2C1O- InChIKey
AQNPGXKKPJKNFG-UHFFFAOYSA-N- Summenformel
- C22H31NO5
- Durchschnittliche Molmasse
- 389,5 g/mol
Namen und Bezeichner
- Bevorzugter Name
- 10-Ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azatetracyclo[7.6.1.01,12.04,16]hexadec-9(16)-en-14-one
- IUPAC
- 10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azatetracyclo[7.6.1.01,12.04,16]hexadec-9(16)-en-14-one
- Englischer Name
- (3S,12aS)-5α-Ethyl-3,3aα,4,5,6,7,8,9,11,12-decahydro-4β-hydroxy-3-methyl-11α-[(2S,4S)-tetrahydro-4-methyl-5-oxofuran-2-yl]-2H-furo[3,2-i]pyrrolo[3,2,1-jk][1]benzazepin-2-one
- Summenformel
- C22H31NO5
- Molmasse
- 389.49
Namen und Synonyme
Oxotuberostemonine(3S,12aS)-5α-Ethyl-3,3aα,4,5,6,7,8,9,11,12-decahydro-4β-hydroxy-3-methyl-11α-[(2S,4S)-tetrahydro-4-methyl-5-oxofuran-2-yl]-2H-furo[3,2-i]pyrrolo[3,2,1-jk][1]benzazepin-2-one2H-Furo[3,2-i]pyrrolo[3,2,1-jk][1]benzazepin-2-one, 5-ethyl-3,3a,4,5,6,7,8,9,11,12-decahydro-4-hydroxy-3-methyl-11-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (3S,3aS,4S,5R,11S,12aS)-
Datenbank-Bezeichner
- CAS
20675-62-1
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 76,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 28
- Formalladung
- 0
- Komplexität
- 747
Physikochemische Eigenschaften
- Schmelzpunkt
- 217 · 217(222°)
- Siedepunkt
- 636.362 · 636.362±55.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.284 · 1.284±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.136 · 14.136±0.70(predicted)
Chemie und Industrie
Anwendungen
BeschreibungThis minor alkaloid obtained from several species of Sternona, particularly the roots of S. tuberosa, forms flat, shiny needles when crystallized from MeOH. The ultraviolet spectrum has a single absorption maximum at 243 mJ.1. The base remains in the mother liquor following the removal of Tuberostemonine (q.v.) and is soluble in most organic solvents although only sparingly so in Et20. It is insoluble in petroleum ether.
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