Cynaustraline
Basic information
- CAS
17958-37-1- Standard SMILES
CC(C)[C@@](O)(C(=O)OC[C@@H]1CCN2CCC[C@H]12)[C@H](C)O- InChIKey
BWQSLRZZOVFVHJ-XPCVCDNBSA-N- Molecular formula
- C15H27NO4
- Average molar mass
- 285.38 g/mol
- Monoisotopic mass
- 285.19400834
Overview
Cynaustraline has been reported in Cynoglossum germanicum, Cynoglossum australe, and other organisms with data available.
Names & identifiers
- Preferred name
- Cynaustraline
- IUPAC
- [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
- English name
- (2S,3S)-2,3-Dihydroxy-2-isopropylbutanoic acid [(1R,7aR)-hexahydro-1H-pyrrolizin-1-yl]methyl ester
- Molecular formula
- C15H27NO4
- Molecular weight
- 285.38
Names & synonyms
Cynaustraline(+)-Cynaustraline17958-37-12GNG37KP8CUNII-2GNG37KP8CCYNAUSTRALINE, (+)-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoateButanoic acid, 2-3-dihydroxy-2-(1-methylethyl)-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester, (1R-(1alpha(2S*,3S*),7abeta))-BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, ((1R,7AR)-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (2S,3S)-BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (1R-(1.ALPHA.(2S*,3S*),7A.BETA.))-((1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-((1S)-1-hydroxyethyl)-3-methylbutanoateRefChem:130125
Show more names
(2S,3S)-2,3-Dihydroxy-2-isopropylbutanoic acid [(1R,7aR)-hexahydro-1H-pyrrolizin-1-yl]methyl esterButanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1R,7aR)-hexahydro-1H-pyrrolizin-1-yl]methyl ester, (2S,3S)-
BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (1R-(1ALPHA(2S*,3S*),7ABETA))-[(1R,7aR)-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoateorb1991270AKOS040735533T125543
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
- 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)
- FDA UNII
- 2 GNG37KP8C · 2GNG37KP8C
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Compound notes
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