Ibogamine-18-carboxylic acid, 12,13-dimethoxy-, methyl ester
Basic information
- CAS
76-98-2- Standard SMILES
CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@](C(=O)OC)(C2)[C@H]13- InChIKey
DUFLXLVGASPEMV-BPYGGHBPSA-N- Molecular formula
- C23H30N2O4
- Average molar mass
- 398.5 g/mol
- Monoisotopic mass
- 398.22055744
Names & identifiers
- Preferred name
- Ibogamine-18-carboxylic acid, 12,13-dimethoxy-, methyl ester
- IUPAC
- methyl (1S,15S,17S,18S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
- English name
- Conopharyngine
- Molecular formula
- C23H30N2O4
- Molecular weight
- 398.5
Names & synonyms
methyl ethyl(dimethoxy)[?]carboxylate76-98-2Ibogamine-18-carboxylic acid, 12,13-dimethoxy-, methyl esterCHEMBL523582SCHEMBL29354765BDBM50480270Methyl (1S,15S,17S,18S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylateGrangranateConopharyngineConopharyngine【Iboga】12,13-Dimethoxyibogamine-18-carboxylic acid methyl ester
Database identifiers
- CAS
76-98-2- PubChem CID
- 453209
- ChEMBL
CHEMBL523582
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 63.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 644
Physicochemical properties
- Melting point
- 141 · 141-143 °C
- Boiling point
- 536.8 · 536.8±50.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 16.57 · 16.57±0.60(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Applications
UsesConopharyngine (12,13-Dimethoxycoronaridine) is the indole-alkaloid that can be isolated from Tabernaemontana pachysiphon. Conopharyngine affects the functions of cardiovascular and smooth muscle, and exhibits analgesic and nervous system stimulating activity[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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