Leualacin
Basic information
- CAS
128140-12-5- Standard SMILES
C=C(C)C[C@H](O)C(=O)N(C)[C@@](C=O)(C(=O)[C@@H](N)CC(C)C)C(C(=O)CCN)(C(=O)C(O)CC(C)C)c1ccccc1- InChIKey
ZPYMSTAWPQJBRU-DJQJIUKYSA-N- Molecular formula
- C31H47N3O7
- Average molar mass
- 573.7 g/mol
- Monoisotopic mass
- 573.34140085
Overview
structure given in first source; fungal cyclicpentadepsipeptides isolated from HAPSIDOSPORA IRREGULARIS.
Names & identifiers
- Preferred name
- Leualacin
- IUPAC
- (2S)-N-[(4S,6S)-4-amino-7-(3-aminopropanoyl)-6-formyl-9-hydroxy-2,11-dimethyl-5,8-dioxo-7-phenyldodecan-6-yl]-2-hydroxy-N,4-dimethylpent-4-enamide
- English name
- leualacin
- Molecular formula
- C31H47N3O7
- Molecular weight
- 573.72
Names & synonyms
Cyclo(beta-alanyl-4-methyl-D-2-hydroxypentanoyl-L-leucyl-4-methyl-L-2-hydroxypentanoyl-N-methyl-L-phenylalanyl)RefChem:924652128140-12-5Leualacin(2S)-N-[(4S,6S)-4-amino-7-(3-aminopropanoyl)-6-formyl-9-hydroxy-2,11-dimethyl-5,8-dioxo-7-phenyldodecan-6-yl]-2-hydroxy-N,4-dimethylpent-4-enamideDTXSID00926079N-[4-amino-7-(3-aminopropanoyl)-6-formyl-9-hydroxy-2,11-dimethyl-5,8-dioxo-7-phenyldodecan-6-yl]-2-hydroxy-N,4-dimethylpent-4-enamideCyclo(beta-alanyl-4-methyl-2-hydroxypentanoylleucyl-4-methyl-2-hydroxypentanoyl-N-methylphenylalanyl)
Database identifiers
- CAS
128140-12-5- PubChem CID
- 197283
- DTXSID
DTXSID00926079
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 181 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 18
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 959
Physicochemical properties
- Boiling point
- 843.685 · 843.685±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.057 · 1.057±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.063 · 12.063±0.70(predicted)
Chemistry & industry
Applications
DescriptionLeualacin is a novel calcium blocker isolated from Hapsidospora irregularis.
UsesLeualacin, a calcium channel blocker, can be isolated from the fungus Hapsidospora irregularis[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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