(1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-10-fluoranyl-2,4,6,8,10,14-hexamethyl-6-[3-[3-(1,3-thiazol-5-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-12-oxa-15,17-diazabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone

Systemtic Name: (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-10-fluoranyl-2,4,6,8,10,14-hexamethyl-6-[3-[3-(1,3-thiazol-5-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-12-oxa-15,17-diazabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone Openeye Name: (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-10-fluoro-2,4,6,8,10,14-hexamethyl-6-[3-(3-thiazol-5-ylisoxazol-5-yl)prop-2-ynoxy]-12-oxa-15,17-diazabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone CAS Name: (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-13-ethyl-10-fluoro-2,4,6,8,10,14-hexamethyl-6-[3-[3-(5-thiazolyl)-5-isoxazolyl]prop-2-ynoxy]-12-oxa-15,17-diazabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone IUPAC Name: (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-10-fluoro-2,4,6,8,10,14-hexamethyl-6-[3-[3-(1,3-thiazol-5-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-12-oxa-15,17-diazabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone Traditional Name: (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-10-fluoro-2,4,6,8,10,14-hexamethyl-6-[3-(3-thiazol-5-ylisoxazol-5-yl)prop-2-ynoxy]-12-oxa-15,17-diazabicyclo[12.3.0]heptadecane-3,9,11,16-diquinone Formula: C39H54FN5O10S MolecularWeight: 803.936963

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)(C)F)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC#CC4=CC(=NO4)C5=CN=CS5)C)C)NC(=O)N2)C

Isomeric SMILES

CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OCC#CC4=CC(=NO4)C5=CN=CS5)C)C)NC(=O)N2)C

InChI

InChI=1S/C39H54FN5O10S/c1-11-28-39(8)31(42-36(50)43-39)22(4)29(46)20(2)17-37(6,51-14-12-13-24-16-25(44-55-24)27-18-41-19-56-27)33(23(5)32(48)38(7,40)35(49)53-28)54-34-30(47)26(45(9)10)15-21(3)52-34/h16,18-23,26,28,30-31,33-34,47H,11,14-15,17H2,1-10H3,(H2,42,43,50)/t20-,21-,22+,23+,26+,28-,30-,31-,33-,34+,37-,38-,39-/m1/s1