Methyl-(20β)-19,20-dihydro-3-oxovobasan-17-oat
2,6-Methano-1H-azecino(5,4-b)indole-14-carboxylic acid, 5-ethyl-2,3,4,5,6,7,8,9-octahydro-3-methyl-8-oxo-, methyl ester, (2S,5S,6S,14S)-
Grundinformationen
- CAS
2134-98-7- Standard-SMILES
CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@@H]2C(=O)OC- InChIKey
FFVRRQMGGGTQRH-DTPILHQWSA-N- Summenformel
- C21H26N2O3
- Durchschnittliche Molmasse
- 354,4 g/mol
- Monoisotopische Masse
- 354,1943427
Überblick
Tabernaemontanine is a methyl ester, an organic heterotetracyclic compound, an alkaloid ester, a tertiary amino compound and a monoterpenoid indole alkaloid. It has a role as an antineoplastic agent, an apoptosis inducer and a plant metabolite.
Namen und Bezeichner
- Bevorzugter Name
- 2,6-Methano-1H-azecino(5,4-b)indole-14-carboxylic acid, 5-ethyl-2,3,4,5,6,7,8,9-octahydro-3-methyl-8-oxo-, methyl ester, (2S,5S,6S,14S)-
- IUPAC
- methyl (1S,14S,15S,18S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
- Lokaler Name
- Methyl-(20β)-19,20-dihydro-3-oxovobasan-17-oat
- Englischer Name
- methyl (20beta)-19,20-dihydro-3-oxovobasan-17-oate
- Summenformel
- C21H26N2O3
- Molmasse
- 354.45
Namen und Synonyme
2134-98-7RefChem:10602932,6-Methano-1H-azecino(5,4-b)indole-14-carboxylic acid, 5-ethyl-2,3,4,5,6,7,8,9-octahydro-3-methyl-8-oxo-, methyl ester, (2S,5S,6S,14S)-(-)-TabernemontanineTabernaemontaninmethyl (1S,14S,15S,18S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylateTabernemontanine20-Epidregamine(-)-tabernaemontanineMLS000728624SCHEMBL31441201HMS2270C03
Weitere Namen anzeigen
Tabernaemontaninemethyl (20beta)-19,20-dihydro-3-oxovobasan-17-oate(20S)-19,20-Dihydro-3-oxovobasan-17-oic acid methyl ester2,6-Methano-1H-azecino[5,4-b]indole-14-carboxylic acid, 5-ethyl-2,3,4,5,6,7,8,9-octahydro-3-methyl-8-oxo-, methyl ester, (2S,5S,6S,14S)-
SMR000470803NS00048689methyl (20beta)-3-oxo-19,20-dihydrovobasan-17-oate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 62,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 26
- Formalladung
- 0
- Komplexität
- 565
Physikochemische Eigenschaften
- Schmelzpunkt
- 217 · 217-219 °C(Solv: methanol (67-56-1))
- Siedepunkt
- 515.9 · 515.9±50.0 °C(Predicted)
- Dichte
- 1.176 · 1.176±0.06 g/cm3(Predicted)
- pka
- 15.01 · 15.01±0.60(Predicted)
Chemie und Industrie
Anwendungen
BeschreibungThe configuration of this alkaloid has recently been revised to that shown above which is based upon spectroscopic evidence.
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