(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoranyl-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]-1,2,3-triazol-4-yl]ethyl-methyl-amino]-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,4,10-tris(oxidanyl)-1-oxa-6-azacyclopentadecan-15-one

Systemtic Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoranyl-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]-1,2,3-triazol-4-yl]ethyl-methyl-amino]-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,4,10-tris(oxidanyl)-1-oxa-6-azacyclopentadecan-15-one Openeye Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S)-1-(fluoromethyl)-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]triazol-4-yl]ethyl-methyl-amino]-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one CAS Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]-4-triazolyl]ethyl-methylamino]-3-hydroxy-6-methyl-2-oxanyl]oxy]-3,4,10-trihydroxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one Traditional Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S)-1-(fluoromethyl)-2-[4-(4-mesylphenyl)phenyl]ethyl]triazol-4-yl]ethyl-methyl-amino]-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one Formula: C57H90FN5O14S MolecularWeight: 1120.413003

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)CCC4=CN(N=N4)C(CC5=CC=C(C=C5)C6=CC=C(C=C6)S(=O)(=O)C)CF)O)(C)O)C)C)C)O)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)CCC4=CN(N=N4)[C@@H](CC5=CC=C(C=C5)C6=CC=C(C=C6)S(=O)(=O)C)CF)O)(C)O)C)C)C)O)(C)O

InChI

InChI=1S/C57H90FN5O14S/c1-15-46-57(10,69)50(65)37(6)62(12)31-33(2)28-55(8,68)52(35(4)49(36(5)53(67)75-46)76-47-29-56(9,72-13)51(66)38(7)74-47)77-54-48(64)45(26-34(3)73-54)61(11)25-24-42-32-63(60-59-42)43(30-58)27-39-16-18-40(19-17-39)41-20-22-44(23-21-41)78(14,70)71/h16-23,32-38,43,45-52,54,64-66,68-69H,15,24-31H2,1-14H3/t33-,34-,35+,36-,37-,38+,43+,45+,46-,47+,48-,49+,50-,51+,52-,54+,55-,56-,57-/m1/s1