Basic information
- CAS
4837-79-0- 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-IFBQROQASA-N- Molecular formula
- C22H28N2O4
- Average molar mass
- 384.5 g/mol
- Monoisotopic mass
- 384.20490738
Overview
Alstovenine has been reported in Alstonia venenata with data available.
Names & identifiers
- Preferred name
- Alstovenine
- IUPAC
- methyl (1S,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
- English name
- Alstovenine
- Molecular formula
- C22H28N2O4
- Molecular weight
- 384.47
Names & synonyms
Alstovenine4837-79-0methyl (1S,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylateRefChem:915594Isovenenatine3-Isovenenatineorb1696892SCHEMBL31549893AKOS040752133Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (16-beta,17-beta,20-alpha)-T32236(20α)-17β-Hydroxy-9-methoxyyohimban-16β-carboxylic acid methyl ester
Show more names
Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (16β,17β,20α)- (9CI)
Database identifiers
- CAS
4837-79-0- PubChem CID
- 199742
- Nikkaji
- J12.739F
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
Physicochemical properties
- Melting point
- 169 · 169-171 °C
- Boiling point
- 571.3 · 571.3±50.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 14.39 · 14.39±0.40(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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