Retapamulin
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]acetate
Molecular Identity
Retapamulin
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]acetate
PubChem CID: 6918462
Retapamulin is a carboxylic ester, a carbotricyclic compound and a cyclic ketone.
2D Structure
Properties
C30H47NO4S
Molecular Formula
517.80
Molecular Weight
g/mol
517.3226
Exact Mass
Da
6.1
XLogP
Above Lipinski threshold
92.1
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
895
Complexity
SMILES
Canonical SMILES
SMILES: CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CC5CCC(C4)N5C)CIsomeric SMILES
SMILES: C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4C[C@H]5CC[C@@H](C4)N5C)CSynonyms(20)
Retapamulin224452-66-8AltargoAltabaxSB-275833SB 275833SB275833RETAPAMULIN [MI]RETAPAMULIN [INN]C30H47NO4SAcetic acid, 2-[[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]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 ester4MG6O8991RMFCD11045316NSC-759885HY-17010
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Retapamulin
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