methyl (1S,4aR,4bS,7E,8R,8aS,9S,10aR)-9-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
Grundinformationen
- CAS
40445-00-9- Standard-SMILES
COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1C[C@H](O)[C@H]1[C@@H](C)/C(=C/C(=O)N(C)CCO)CC[C@@H]12- InChIKey
WWNAKNLFTIEHKX-ZEJGPHSTSA-N- Summenformel
- C24H39NO5
- Durchschnittliche Molmasse
- 421,6 g/mol
- Monoisotopische Masse
- 421,28282334
Überblick
norcassamidide has been reported in Erythrophleum suaveolens, Erythrophleum lasianthum, and other organisms with data available.
Namen und Bezeichner
- Bevorzugter Name
- methyl (1S,4aR,4bS,7E,8R,8aS,9S,10aR)-9-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
- IUPAC
- methyl (1S,4aR,4bS,7E,8R,8aS,9S,10aR)-9-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
- Englischer Name
- (13E)-7β-Hydroxy-19-methoxy-19-oxo-N-(2-hydroxyethyl)-N-methylcass-13(15)-en-16-oic amide
- Summenformel
- C24H39NO5
- Molmasse
- 421.57
Namen und Synonyme
40445-00-9DTXSID90714386NSC179177NSC-179177methyl (1S,4aR,4bS,7E,8R,8aS,9S,10aR)-9-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate(13E)-7beta-Hydroxy-19-methoxy-19-oxo-N-(2-hydroxyethyl)-N-methylcass-13(15)-en-16-oic amide1-Phenanthrenecarboxylic acid,4a,8-trimethyl-, methyl ester, [1S2(1-alpha,4a-alpha,4b-beta,7-epsilon,8-beta,8a- alpha,9-alpha,10-beta)]Methyl (13E)-7beta-hydroxy-13-{2-[(2-hydroxyethyl)(methyl)amino]-2-oxoethylidene}-14alpha-methylpodocarpan-16-oateNorcassamidide(13E)-7β-Hydroxy-19-methoxy-19-oxo-N-(2-hydroxyethyl)-N-methylcass-13(15)-en-16-oic amide(1S,4bα,7E,8aβ,10aα)-Tetradecahydro-9β-hydroxy-7-[[N-(2-hydroxyethyl)-N-methylcarbamoyl]methylene]-1α,4aβ,8α-trimethylphenanthrene-1β-carboxylic acid methyl ester1-Phenanthrenecarboxylic acid, tetradecahydro-9-hydroxy-7-[2-[(2-hydroxyethyl)methylamino]-2-oxoethylidene]-1,4a,8-trimethyl-, methyl ester, (1S,4aR,4bS,7E,8R,8aS,9S,10aR)-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 87,1 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 706
Physikochemische Eigenschaften
- Schmelzpunkt
- 115 °C · 115°C
- Siedepunkt
- 579.6 · 579.6±50.0 °C(Predicted)
- Dichte
- 1.149 · 1.149±0.06 g/cm3(Predicted)
- pka
- 14.48 · 14.48±0.10(Predicted)
Chemie und Industrie
Anwendungen
BeschreibungThis alkaloid obtained from the bark of Erythrophleum guineense and E. chlorostachys was originally named norcassamidine, the latter name having been given to another base from the same source (q.v.). Norcassamidide has [α]20D - 22.5° (c 0.65, EtOH). The structure has been elucidated from the NMR and mass spectra.
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