[(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-17-(4-imidazol-1-ylbutyl)-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-tris(oxidanylidene)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-pyridin-2-ylethanoate

Systemtic Name: [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-17-(4-imidazol-1-ylbutyl)-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-tris(oxidanylidene)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-pyridin-2-ylethanoate Openeye Name: [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-17-(4-imidazol-1-ylbutyl)-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-(2-pyridyl)acetate CAS Name: 2-(2-pyridinyl)acetic acid [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-13-ethyl-17-[4-(1-imidazolyl)butyl]-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] ester IUPAC Name: [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-17-(4-imidazol-1-ylbutyl)-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-pyridin-2-ylacetate Traditional Name: 2-(2-pyridyl)acetic acid [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-17-(4-imidazol-1-ylbutyl)-3,11,16-triketo-6-methoxy-2,4,6,8,10,14-hexamethyl-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] ester Formula: C45H69N5O11 MolecularWeight: 856.05626

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)CC3=CC=CC=N3)C)OC4C(C(CC(O4)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN5C=CN=C5)C

Isomeric SMILES

CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC3=CC=CC=N3)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN5C=CN=C5)C

InChI

InChI=1S/C45H69N5O11/c1-12-34-45(8)39(50(43(55)61-45)21-16-15-20-49-22-19-46-26-49)29(4)36(52)27(2)25-44(7,56-11)40(60-42-37(53)33(48(9)10)23-28(3)57-42)30(5)38(31(6)41(54)58-34)59-35(51)24-32-17-13-14-18-47-32/h13-14,17-19,22,26-31,33-34,37-40,42,53H,12,15-16,20-21,23-25H2,1-11H3/t27-,28-,29+,30+,31-,33+,34-,37-,38+,39-,40-,42+,44-,45-/m1/s1