Basic information
- CAS
150829-93-9- Standard SMILES
O=C(O)/C=C/C=C/C=C/[C@@]1(O)C=C(NC(=O)/C=C/C=C/C2CCCCC2)C(=O)[C@@H]2O[C@@H]21- InChIKey
BUSGWUFLNHIBPT-XYBORKQMSA-N- Molecular formula
- C24H27NO6
- Average molar mass
- 425.5 g/mol
- Monoisotopic mass
- 425.18383758
Overview
Nisamycin is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- Nisamycin
- IUPAC
- (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid
- English name
- nisamycin
- Molecular formula
- C24H27NO6
- Molecular weight
- 425.47
Names & synonyms
Nisamycin150829-93-9(2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid2,4,6-Heptatrienoic acid, 7-(4-((5-cyclohexyl-1-oxo-2,4-pentadienyl)amino)-2-hydroxy-5-oxo-7-oxabicyclo(4.1.0)hept-3-en-2-yl)-, (1S-(1alpha,2beta,2(2E,4E,6E),4(2E,4E),6alpha))-(2E,4E,6E)-7-((1S,2R,6R)-4-(((2E,4E)-5-cyclohexylpenta-2,4-dienoyl)amino)-2-hydroxy-5-oxo-7-oxabicyclo(4.1.0)hept-3-en-2-yl)hepta-2,4,6-trienoic acidRefChem:166011SCHEMBL61245orb3024332CHEBI:197712HY-N14496TN105892,4,6-Heptatrienoic acid, 7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexyl-1-oxo-2,4-pentadien-1-yl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-, (2E,4E,6E)-
Database identifiers
- CAS
150829-93-9- PubChem CID
- 6444288
- ChEBI
CHEBI:197712- Nikkaji
- J567.142F
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 888
Physicochemical properties
- Boiling point
- 776.7 · 776.7±60.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 4.32 · 4.32±0.10(Predicted)
Chemistry & industry
Suppliers2 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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