Lefamulin
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate
Molecular Identity
Lefamulin
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate
PubChem CID: 58076382
2D Structure
Properties
C28H45NO5S
Molecular Formula
507.70
Molecular Weight
g/mol
507.3018
Exact Mass
Da
4.3
XLogP
Drug-like (Lipinski: < 5)
135
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
7
H-Bond Acceptors
851
Complexity
SMILES
Canonical SMILES
SMILES: CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CCC(CC4O)N)CIsomeric SMILES
SMILES: C[C@H]1[C@@H]([C@](C[C@H]([C@]2([C@H]3[C@@]1(CCC2C)CCC3=O)C)OC(=O)CS[C@@H]4CC[C@H](C[C@H]4O)N)(C)C=C)OSynonyms(20)
lefamulina21904A5386Acetic acid, 2-(((1R,2R,4R)-4-amino-2-hydroxycyclohexyl)thio)-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3ah-cyclopentacycloocten-8-yl esterlefamulinelefamulinumDTXSID101027896RefChem:56440J01XX12DTXCID801513456(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo(5.4.3.0^(1,8))tetradecan-6-yl 2-(((1R,2R,4R)-4-amino-2-hydroxycyclohexyl)sulfanyl)acetate1061337-51-6LefamulinLefamulin [INN]Lefamulin [USAN:INN]UNII-21904A5386
Data from PubChem (NCBI)
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