methyl (1S,15S,19R,20S)-18-oxo-3,11,12,14,15,16,17,19,20,21-decahydro-1H-yohimban-19-carboxylate
Basic information
- CAS
41904-77-2- Standard SMILES
COC(=O)[C@H]1C(=O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21- InChIKey
XRPLBLPRUDFFCC-SKTNGFFKSA-N- Molecular formula
- C21H24N2O3
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.17869263
Names & identifiers
- Preferred name
- methyl (1S,15S,19R,20S)-18-oxo-3,11,12,14,15,16,17,19,20,21-decahydro-1H-yohimban-19-carboxylate
- IUPAC
- methyl (1S,15S,19R,20S)-18-oxo-3,11,12,14,15,16,17,19,20,21-decahydro-1H-yohimban-19-carboxylate
- English name
- (20α)-17-Oxoyohimban-16α-carboxylic acid methyl ester
- Molecular formula
- C21H24N2O3
- Molecular weight
- 352.42686
Names & synonyms
Alloyohimbinone(20α)-17-Oxoyohimban-16α-carboxylic acid methyl ester
Database identifiers
- CAS
41904-77-2- PubChem CID
- 101604224
- Nikkaji
- J403.155E
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 62.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 594
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Compound notes
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