7-Angelylretronecine
Basic information
- CAS
6029-82-9- Standard SMILES
C/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(CO)[C@H]12- InChIKey
TYGYPIIOOQNWBU-BTRLNGJCSA-N- Molecular formula
- C13H19NO3
- Average molar mass
- 237.29 g/mol
- Monoisotopic mass
- 237.13649347
Overview
7-angelylretronecine has been reported in Alkanna orientalis, Praxelis clematidea, and other organisms with data available.
Names & identifiers
- Preferred name
- 7-Angelylretronecine
- IUPAC
- [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
- English name
- 7-Angeloylretronecine
- Molecular formula
- C13H19NO3
- Molecular weight
- 237.29
Names & synonyms
7-Angelylretronecine6029-82-9CCRIS 4337UNII-9B793GX6WI9B793GX6WIO-7-ANGELYLRETRONECINE[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoateRETRONECINE, 1-ANGELATEDTXSID70209043RETRONECINE, 7-(2-METHYLCROTONATE), (Z)-(+)-(7R,8R)-1-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-3H-PYRROLIZINYL (Z)-2-METHYLBUT-2-ENOATE; 7-ANGELOYLRETRONECINE2-BUTENOIC ACID, 2-METHYL-, (1R,7AR)-2,3,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-1H-PYRROLIZIN-1-YL ESTER, (2Z)-
Show more names
7-AngeloylretronecineEthyl Acetate Impurity 118
2-BUTENOIC ACID, 2-METHYL-, 2,3,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-1H-PYRROLIZIN-1-YL ESTER, (1R-(1.ALPHA.(Z),7A.BETA.))-((1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl) (Z)-2-methylbut-2-enoateRefChem:105802DTXCID901315342-BUTENOIC ACID, 2-METHYL-, 2,3,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-1H-PYRROLIZIN-1-YL ESTER, (1R-(1ALPHA(Z),7ABETA))-orb1984236TN3221AKOS040761240
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 373
Physicochemical properties
- Melting point
- 76 · 76-77 °C
- Boiling point
- 343 · 343.0±42.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 14.63 · 14.63±0.10(Predicted)
- FDA UNII
- 9 B793GX6WI · 9B793GX6WI
Chemistry & industry
Applications
Uses7-Angeloylretronecine is a Alkaloids product that can be isolated from the roots of Arnebia euchroma.[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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