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

Systemtic Name: [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-7-[(2R,3S,4R,6S)-6-methyl-4-[methyl(prop-2-enyl)amino]-3-oxidanyl-oxan-2-yl]oxy-3,11,16-tris(oxidanylidene)-17-[4-(4-phenylimidazol-1-yl)butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-pyridin-3-ylethanoate Openeye Name: [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2R,3S,4R,6S)-4-[allyl(methyl)amino]-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-17-[4-(4-phenylimidazol-1-yl)butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-(3-pyridyl)acetate CAS Name: 2-(3-pyridinyl)acetic acid [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-13-ethyl-7-[[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]-2-oxanyl]oxy]-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-17-[4-(4-phenyl-1-imidazolyl)butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] ester IUPAC Name: [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-13-ethyl-7-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-17-[4-(4-phenylimidazol-1-yl)butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-pyridin-3-ylacetate Traditional Name: 2-(3-pyridyl)acetic acid [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2R,3S,4R,6S)-4-[allyl(methyl)amino]-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-3,11,16-triketo-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-(4-phenylimidazol-1-yl)butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] ester Formula: C53H75N5O11 MolecularWeight: 958.1895

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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=CN=CC=C3)C)OC4C(C(CC(O4)C)N(C)CC=C)O)(C)OC)C)C)N(C(=O)O2)CCCCN5C=C(N=C5)C6=CC=CC=C6)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=CN=CC=C3)C)O[C@@H]4[C@H]([C@@H](C[C@@H](O4)C)N(C)CC=C)O)(C)OC)C)C)N(C(=O)O2)CCCCN5C=C(N=C5)C6=CC=CC=C6)C

InChI

InChI=1S/C53H75N5O11/c1-12-24-56(10)41-27-34(4)65-50(45(41)61)68-48-36(6)46(67-43(59)28-38-20-19-23-54-30-38)37(7)49(62)66-42(13-2)53(9)47(35(5)44(60)33(3)29-52(48,8)64-11)58(51(63)69-53)26-18-17-25-57-31-40(55-32-57)39-21-15-14-16-22-39/h12,14-16,19-23,30-37,41-42,45-48,50,61H,1,13,17-18,24-29H2,2-11H3/t33-,34+,35+,36+,37-,41-,42-,45+,46+,47-,48-,50-,52-,53-/m1/s1