CID 98222
Basic information
- CAS
570-19-4- Standard SMILES
COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)(C)O- InChIKey
ZNEMYFCJOCCUJN-UHFFFAOYSA-N- Molecular formula
- C16H27NO6
- Average molar mass
- 329.39 g/mol
- Monoisotopic mass
- 329.18383758
Names & identifiers
- Preferred name
- CID 98222
- IUPAC
- (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate
- English name
- Europine
- Molecular formula
- C16H27NO6
- Molecular weight
- 329.39
Names & synonyms
NSC89939orb1992019CHEMBL1964449AKOS040734723NCI60_041999T124636EuropineEuropine HClEuropin hydrochloridEuropine hydrochloride-RMEuropine 100 μg/mL in WaterTricosanoic Acid Impurity 8
Show more names
(R)-((1S,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3-dihydroxy-2-((S)-1-methoxyethyl)-3-methylbutanoate(S)-2,3-Dihydroxy-2-[(R)-1-methoxyethyl]-3-methylbutanoic acid [(1S)-2,3,5,7aβ-tetrahydro-1β-hydroxy-1H-pyrrolizin-7-yl]methyl esterL-threo-Pentitol, 1,5-dideoxy-2-C-methyl-4-O-methyl-3-C-[[[(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methoxy]carbonyl]-(Ξ)-2,3-dihydroxy-2-((Ξ)-1-methoxy-ethyl)-3-methyl-butyric acid-((7aR)-7c-hydroxy-(7ar)-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-ylmethyl ester)
Database identifiers
- CAS
570-19-4- PubChem CID
- 98222
- ChEMBL
CHEMBL1964449
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 99.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 491
Physicochemical properties
- Boiling point
- 477.1 · 477.1±45.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 11.99 · 11.99±0.29(Predicted)
- FDA UNII
- 6 SLT0DSJ22 · 6SLT0DSJ22
Chemistry & industry
Applications
UsesEuropin is a pyrrolizidine alkaloids isolated from Heliotropium indicum. A natural product.
Additional notes
DefinitionChEBI: Europine is a member of pyrrolizines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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