methyl (1S,12S,14R,18R)-14-ethyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate
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Basic information
- CAS
59871-84-0- Standard SMILES
CC[C@@H]1C[C@@H]2CC(C(=O)OC)=C3Nc4ccccc4[C@]34CCN1[C@H]24- InChIKey
GUQGEDTZUWIYPC-RWEYRTKBSA-N- Molecular formula
- C20H24N2O2
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.18377801
Names & identifiers
- Preferred name
- methyl (1S,12S,14R,18R)-14-ethyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate
- IUPAC
- methyl (1S,12S,14R,18R)-14-ethyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate
- English name
- (5β,12S,19β)-2,3-Didehydro-7α-ethyl-8,20,21-trinoraspidospermidine-3-carboxylic acid methyl ester
- Molecular formula
- C20H24N2O2
- Molecular weight
- 324.42
Names & synonyms
SCHEMBL30739455Ibophyllidine2,3-Didehydro-7α-ethyl-8,20,21-trinoraspidospermidine-3-carboxylic acid methyl ester(5β,12S,19β)-2,3-Didehydro-7α-ethyl-8,20,21-trinoraspidospermidine-3-carboxylic acid methyl esterPyrrolizino[1,7-cd]carbazole-4-carboxylic acid, 1-ethyl-1,2,2a,3,5,10,11,12a-octahydro-, methyl ester, (1R,2aS,9bS,12aR)-
Database identifiers
- CAS
59871-84-0- PubChem CID
- 10805926
- Nikkaji
- J39.143C
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 600
Chemistry & industry
Applications
DescriptionA recent reinvestigation of the alkaloids present in the leaves of Tabernanthe iboga and T. subsessilis has resulted in the isolation of two new bases, ibophyllidine and iboxyphylline (q.v.). Ibophyllidine has been obtained as a non-crystallizable solid having no definite melting point. It is dextrorotatory with a specific rotation of [cd D + 1340 (c 1.0, CHCI3) and gives an ultraviolet spectrum in EtOH consisting of absorption maxima at 227,302 and 333 nm. The structure has been deduced primarily from a study of the ultraviolet and NMR spectra.
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