Basic information
- CAS
69284-02-2- Standard SMILES
COC(=O)C1C(O)O[C@H](C)C2=CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21- InChIKey
VNZAGMCDYZBYNC-YCPBRXDTSA-N- Molecular formula
- C21H24N2O4
- Average molar mass
- 368.4 g/mol
- Monoisotopic mass
- 368.17360725
Names & identifiers
- Preferred name
- Oxayohimban-16-carboxylic acid, 20,21-didehydro-17-hydroxy-19-methyl-,methyl ester, (19beta)-
- IUPAC
- methyl (1S,16R,20R)-18-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,14-pentaene-19-carboxylate
Names & synonyms
69284-02-2Oxayohimban-16-carboxylic acid, 20,21-didehydro-17-hydroxy-19-methyl-,methyl ester, (19beta)-DTXSID40989007Methyl 17-hydroxy-19-methyl-20,21-didehydro-18-oxayohimban-16-carboxylateMethyl 17-hydroxy-19beta-methyl-20,21-didehydro-18-oxayohimban-16-carboxylate
Database identifiers
- CAS
69284-02-2- PubChem CID
- 155281
- DTXSID
DTXSID40989007
Properties
Computed structural properties
- XLogP
- 2.1
- 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
- 638
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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