[(2R)-3-[[(2R)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Basic information
- Standard SMILES
CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H](C)[C@H](NC(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@@H](COS(=O)(=O)O)OC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@@H](O)N1C2=O- InChIKey
XIRMQYOQMRLRBE-OXMFHIGUSA-N- Molecular formula
- C51H76N8O16S
- Average molar mass
- 1,089.3 g/mol
- Monoisotopic mass
- 1,088.50999954
Names & identifiers
- Preferred name
- [(2R)-3-[[(2R)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
- IUPAC
- [(2R)-3-[[(2R)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Database identifiers
- PubChem CID
- 155802416
- DTXSID
DTXSID401334713
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 360 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 21
- Heavy atoms
- 76
- Formal charge
- 0
- Complexity
- 2,070
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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