[(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-thiophen-2-ylimidazol-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-thiophen-2-ylimidazol-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-(2-thienyl)imidazol-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-thiophen-2-yl-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-thiophen-2-ylimidazol-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-(2-thienyl)imidazol-1-yl]butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] ester Formula: C51H73N5O11S MolecularWeight: 964.21722

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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=CS6)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=CS6)C

InChI

InChI=1S/C51H73N5O11S/c1-12-21-54(10)38-25-32(4)63-48(43(38)59)66-46-34(6)44(65-41(57)26-36-18-16-20-52-28-36)35(7)47(60)64-40(13-2)51(9)45(33(5)42(58)31(3)27-50(46,8)62-11)56(49(61)67-51)23-15-14-22-55-29-37(53-30-55)39-19-17-24-68-39/h12,16-20,24,28-35,38,40,43-46,48,59H,1,13-15,21-23,25-27H2,2-11H3/t31-,32+,33+,34+,35-,38-,40-,43+,44+,45-,46-,48-,50-,51-/m1/s1