Ibogamine-18-carboxylic acid, 13-methoxy-, methyl ester
Basic information
- CAS
596-54-3- Standard SMILES
CC[C@H]1C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@](C(=O)OC)(C2)[C@H]13- InChIKey
FPUHKQMDWMVBRI-PHKAQXKASA-N- Molecular formula
- C22H28N2O3
- Average molar mass
- 368.5 g/mol
- Monoisotopic mass
- 368.20999276
Overview
Ibogamine-18-carboxylic acid, 13-methoxy-, methyl ester has been reported in Tabernaemontana catharinensis, Tabernaemontana crassa, and other organisms with data available.
Names & identifiers
- Preferred name
- Ibogamine-18-carboxylic acid, 13-methoxy-, methyl ester
- IUPAC
- methyl (1S,15R,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
Names & synonyms
(-)-Isovoacangine596-54-3Ibogamine-18-carboxylic acid, 13-methoxy-, methyl esterMethyl 13-methoxyibogamine-18-carboxylateNSC-195198NSC 195198Isovoacangine, (-)-P8CJL984MKDTXSID601316325
Database identifiers
- CAS
596-54-3- PubChem CID
- 99199
- DTXSID
DTXSID601316325- UNII
- P8CJL984MK
- Nikkaji
- J934.447K
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 54.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 598
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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