Nafithromycin
(1S,2R,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(1S)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
Molecular Identity
Nafithromycin
(1S,2R,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(1S)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
PubChem CID: 117587595
2D Structure
Properties
C42H62N6O11S
Molecular Formula
859.00
Molecular Weight
g/mol
858.4197
Exact Mass
Da
4.5
XLogP
Drug-like (Lipinski: < 5)
252
TPSA
May have limited oral absorption
2
H-Bond Donors
17
H-Bond Acceptors
1580
Complexity
SMILES
Canonical SMILES
SMILES: CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)C(C(=O)O2)C(=NOC(C)C4=NN=C(S4)C5=CC=CC=N5)N)CIsomeric SMILES
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)[C@@H](C(=O)O2)/C(=N/O[C@@H](C)C4=NN=C(S4)C5=CC=CC=N5)/N)CSynonyms(20)
Nafithromycinnafithromycinenafitromicina1691240-78-4WCK-487375F74Y2R70(1S,2R,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(1S)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamidenafithromycinum(1S,2R,5R,7R,8R,9R,11R,13R,14S,15R)-8-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl)oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-((1S)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethoxy)-3,17-dioxabicyclo(12.3.0)heptadecane-15-carboximidamideRefChem:164404Nafithromycin [INN]UNII-75F74Y2R70WCK 4873Nafithromycin (INN)(3R,31Z,3aS,4R,6R,8R,9R,10R,12R,15R,15aS)-15-Ethyl-8-methoxy-4,6,8,10,12,15a-hexamethyl-2,5,11,13-tetraoxo-N'-((1S)-1-(5-(pyridin-2-yl)-1,3,4-thiadiazol-2-yl)ethoxy)-9-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylohexopyranosyl)oxy)tetradecahydro-2
Data from PubChem (NCBI)
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