2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-(4-hydroxy-1-oxobutoxy)propyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
Basic information
- CAS
221615-76-5- Standard SMILES
CC[C@@H]([C@H](C)OC(=O)CCCO)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O- InChIKey
WPFWVQOTOZBBMY-IGIZVOCXSA-N- Molecular formula
- C41H48F2N8O6
- Average molar mass
- 786.9 g/mol
- Monoisotopic mass
- 786.3664876
Names & identifiers
- Preferred name
- 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-(4-hydroxy-1-oxobutoxy)propyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
- IUPAC
- [(2S,3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 4-hydroxybutanoate
Names & synonyms
DTXSID6010980462,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-(4-hydroxy-1-oxobutoxy)propyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol221615-76-5
Database identifiers
- CAS
221615-76-5- PubChem CID
- 9853795
- DTXSID
DTXSID601098046- Nikkaji
- J1.591.716D
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 17
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,330
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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