Basic information
- CAS
36261-12-8- Standard SMILES
CC[C@@H](NC(=O)[C@@H](NC(=O)c1ncccc1O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(=O)OC)c1ccccc1- InChIKey
SSNKWVKDKISGDX-LGUJKMQOSA-N- Molecular formula
- C44H53N7O11
- Average molar mass
- 855.9 g/mol
Names & identifiers
- Preferred name
- methyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S,3R)-3-hydroxy-2-[(3-hydroxypyridine-2-carbonyl)amino]butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]-4-oxopiperidine-2-carbonyl]amino]-2-phenylacetate
- IUPAC
- methyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S,3R)-3-hydroxy-2-[(3-hydroxypyridine-2-carbonyl)amino]butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]-4-oxopiperidine-2-carbonyl]amino]-2-phenylacetate
- English name
- N-[(3-Hydroxy-2-pyridinyl)carbonyl]-L-Thr-D-Abu-L-prolyl-N-methyl-L-Phe-4-oxo-L-pipecoloyl-L-phenyl Gly-OMe
- Molecular formula
- C44H53N7O11
- Molecular weight
- 855.93192
Names & synonyms
Staphylomycin S acid methyl esterN-[(3-Hydroxy-2-pyridinyl)carbonyl]-L-Thr-D-Abu-L-prolyl-N-methyl-L-Phe-4-oxo-L-pipecoloyl-L-phenyl Gly-OMeGlycine, N-[(3-hydroxy-2-pyridinyl)carbonyl]-L-threonyl-(2R)-2-aminobutanoyl-L-prolyl-N-methyl-L-phenylalanyl-(2S)-4-oxo-2-piperidinecarbonyl-2-phenyl-, methyl ester, (2S)- (9CI)
Database identifiers
- CAS
36261-12-8- Nikkaji
- J142.356H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 245 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 17
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,620
Physicochemical properties
- Boiling point
- 1155.8 · 1155.8±65.0 °C(Predicted)
- Density
- 1.333 · 1.333±0.06 g/cm3(Predicted)
- pka
- 3.59 · 3.59±0.35(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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