Trachelanthamine
Basic information
- CAS
14140-18-2- Standard SMILES
CC(C)[C@](O)(C(=O)OC[C@H]1CCN2CCC[C@@H]12)C(C)O- InChIKey
BWQSLRZZOVFVHJ-VYHDIPPYSA-N- Molecular formula
- C15H27NO4
- Average molar mass
- 285.38 g/mol
- Monoisotopic mass
- 285.19400834
Names & identifiers
- Preferred name
- Trachelanthamine
- IUPAC
- [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
- English name
- (2S,3R)-2,3-Dihydroxy-2-isopropylbutanoic acid [(1R,7aS)-2,3,5,6,7,7a-hexahydro-1H-pyrrolizin-1-yl]methyl ester
- Molecular formula
- C15H27NO4
- Molecular weight
- 285.38
Names & synonyms
TrachelanthaminButanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester, (1R-(1-alpha(2S*,3R*),7a-alpha))-RefChem:19054214140-18-2BWQSLRZZOVFVHJ-VYHDIPPYSA-NTrachelanthaminetraehelanthaminethrachelanthamine(2S,3R)-((1R,7aS)-hexahydro-1H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-isopropylbutanoateButanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1R,7aS)-hexahydro-1H-pyrrolizin-1-yl]methyl ester, (2S,3R)-(2S,3R)-2,3-Dihydroxy-2-isopropylbutanoic acid [(1R,7aS)-2,3,5,6,7,7a-hexahydro-1H-pyrrolizin-1-yl]methyl ester
Database identifiers
- CAS
14140-18-2- PubChem CID
- 26477
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 360
Physicochemical properties
- Melting point
- 91 · 91-92 °C
- Boiling point
- 413.5 · 413.5±14.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 12.61 · 12.61±0.29(Predicted)
Chemistry & industry
Applications
UsesTrachelanthamine is a pyrrolizidine alkaloid isolated from the plant[1].
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Related reactions
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Compound notes
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