(2S,3S)-N-[1-[[(2S,8S,11S,12S)-2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide
Basic information
- Standard SMILES
CC[C@H](C)[C@H](NC(=O)C(O)Cc1ccc(O)cc1)C(=O)NC(CCO)C(=O)N[C@@H]1C(=O)NC(CCO)C(=O)NC2CCC(O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C- InChIKey
ZTYJFHZRHBZOQP-ZNVFPAIHSA-N- Molecular formula
- C56H76N8O16
- Average molar mass
- 1,117.2 g/mol
- Monoisotopic mass
- 1,116.53792837
Names & identifiers
- Preferred name
- (2S,3S)-N-[1-[[(2S,8S,11S,12S)-2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide
- IUPAC
- (2S,3S)-N-[1-[[(2S,8S,11S,12S)-2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide
Database identifiers
- PubChem CID
- 155802459
- DTXSID
DTXSID001334311
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 363 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 19
- Heavy atoms
- 80
- Formal charge
- 0
- Complexity
- 2,100
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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