methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12S,14S,15S,18S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
Grundinformationen
- CAS
58850-41-2- Standard-SMILES
CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3c(OC)ccc4c5c([nH]c34)[C@]3(C(=O)OC)C[C@H]4C[C@H](CC)[C@@H]3N(CC5)C4)C[C@@H]1[C@@H]2C(=O)OC- InChIKey
FSKCIQFKKIVNBQ-CMFOLSMCSA-N- Summenformel
- C43H54N4O5
- Durchschnittliche Molmasse
- 706,9 g/mol
Überblick
FSKCIQFKKIVNBQ-CMFOLSMCSA-N has been reported in Tabernaemontana pandacaqui and Tabernaemontana elegans with data available.
Namen und Bezeichner
- Bevorzugter Name
- methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12S,14S,15S,18S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
- IUPAC
- methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12S,14S,15S,18S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
- Englischer Name
- 14-[(3S,20S)-19,20-Dihydro-17-methoxy-17-oxovobasan-3-yl]-13-methoxyibogamine-18-carboxylic acid methyl ester
- Summenformel
- C43H54N4O5
- Molmasse
- 706.91
Namen und Synonyme
Tabernaelegantine A14-[(3S,20S)-19,20-Dihydro-17-methoxy-17-oxovobasan-3-yl]-13-methoxyibogamine-18-carboxylic acid methyl esterIbogamine-18-carboxylic acid, 14-[(3α,20β)-19,20-dihydro-17-methoxy-17-oxovobasan-3-yl]-13-methoxy-, methyl ester
Datenbank-Bezeichner
- CAS
58850-41-2- Nikkaji
- J22.152J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6,9
- Polarare Oberfläche (TPSA)
- 99,9 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 52
- Formalladung
- 0
- Komplexität
- 1.350
Chemie und Industrie
Anwendungen
BeschreibungA number of structurally related alkaloids have recently been isolated from the root bark of Tabernaemontana elegans. All of those which have been extensively investigated are shown to possess dimeric structures based upon chemical and spectroscopic evidence.
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