Basic information
- CAS
72442-34-3- Standard SMILES
CCOC(=O)NNC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12- InChIKey
IMCUYCGIDHSEJR-NYYTWLDWSA-N- Molecular formula
- C23H28N4O4
- Average molar mass
- 424.5 g/mol
- Monoisotopic mass
- 424.21105539
Names & identifiers
- Preferred name
- Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, 2-(ethoxycarbonyl)hydrazide, (19-alpha)-
- IUPAC
- ethyl N-[[(1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carbonyl]amino]carbamate
Names & synonyms
72442-34-3Raubasinique acide N'-(ethoxycarbonyl)hydrazide [French]Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, 2-(ethoxycarbonyl)hydrazide, (19-alpha)-Raubasinique acide N'-(ethoxycarbonyl)hydrazideDTXSID00222740RefChem:367163DTXCID30145231SCHEMBL17088387Ethyl 2-[(19alpha-methyl-16,17-didehydro-18-oxayohimban-16-yl)carbonyl]hydrazine-1-carboxylate
Database identifiers
- CAS
72442-34-3- PubChem CID
- 3055441
- DTXSID
DTXSID00222740
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 95.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 743
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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