Basic information
- CAS
1055-75-0- Standard SMILES
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cccc(OC)c5c4CCN3C[C@H]2CC[C@H]1O- InChIKey
WMMZYEBFJWWUJX-YCSGKXEJSA-N- Molecular formula
- C22H28N2O4
- Average molar mass
- 384.5 g/mol
- Monoisotopic mass
- 384.20490738
Overview
Venenatine has been reported in Alstonia venenata with data available.
Names & identifiers
- Preferred name
- Venenatine
- IUPAC
- methyl (1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Names & synonyms
Venenatine1055-75-0RefChem:193920methyl (1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylateVenenatine methiodideNSC339139NSC683685CHEMBL4752387NSC 339139methyl hydroxy(methoxy)[?]carboxylateorb1694932BDBM50562136
Show more names
AKOS040754348NSC-683685Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (3-beta,16-beta,17-beta,20-alpha)-T35047AK-693/43417378Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (3b,16b,17b,20a)-
Database identifiers
- CAS
1055-75-0- PubChem CID
- 73061
- ChEMBL
CHEMBL4752387- Nikkaji
- J14.960H
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 74.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 601
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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