3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-alpha-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 4-hydroxy-3,5-dimethoxybenzoate (ester), ethylcarbonate (ester)
Basic information
- CAS
21019-39-6- Standard SMILES
CCOC(=O)Oc1c(OC)cc(C(=O)O[C@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC- InChIKey
ZCDNRPPFBQDQHR-VUGMXFRYSA-N- Molecular formula
- C35H42N2O11
- Average molar mass
- 666.7 g/mol
- Monoisotopic mass
- 666.27886016
Names & identifiers
- Preferred name
- 3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-alpha-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 4-hydroxy-3,5-dimethoxybenzoate (ester), ethylcarbonate (ester)
- IUPAC
- methyl (1R,15S,17S,18R,19S,20S)-17-(4-ethoxycarbonyloxy-3,5-dimethoxybenzoyl)oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Names & synonyms
21019-39-63-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-alpha-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 4-hydroxy-3,5-dimethoxybenzoate (ester), ethylcarbonate (ester)RefChem:1067399
Database identifiers
- CAS
21019-39-6- PubChem CID
- 210144
- Nikkaji
- J107.289G
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,130
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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