Basic information
- CAS
69349-84-4- Standard SMILES
COC(=O)C1C(O)O[C@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12- InChIKey
PRWUPBRXUFNHBE-LRLQJJIASA-N- Molecular formula
- C21H26N2O4
- Average molar mass
- 370.4 g/mol
- Monoisotopic mass
- 370.18925731
Names & identifiers
- Preferred name
- Oxayohimban-16-carboxylic acid, 17-hydroxy-19-methyl-, methyl ester, (19beta)-
- IUPAC
- methyl (1S,15R,16R,20S)-18-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylate
Names & synonyms
69349-84-4Oxayohimban-16-carboxylic acid, 17-hydroxy-19-methyl-, methyl ester, (19beta)-DTXSID90989057Methyl 17-hydroxy-19-methyl-18-oxayohimban-16-carboxylateMethyl 17-hydroxy-19beta-methyl-18-oxayohimban-16-carboxylate
Database identifiers
- CAS
69349-84-4- PubChem CID
- 155296
- DTXSID
DTXSID90989057
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 74.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 587
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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