[(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-13-ethyl-7-[(2R,3S,4R,6S)-4-[ethyl(methyl)amino]-6-methyl-3-oxidanyl-oxan-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-tris(oxidanylidene)-17-(4-pyridin-2-ylbutyl)-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-7-[(2R,3S,4R,6S)-4-[ethyl(methyl)amino]-6-methyl-3-oxidanyl-oxan-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-tris(oxidanylidene)-17-(4-pyridin-2-ylbutyl)-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)-13-ethyl-7-[(2R,3S,4R,6S)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-17-[4-(2-pyridyl)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)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyl-2-oxanyl]oxy]-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-17-[4-(2-pyridinyl)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)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-17-(4-pyridin-2-ylbutyl)-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)-13-ethyl-7-[(2R,3S,4R,6S)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,11,16-triketo-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-(2-pyridyl)butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] ester Formula: C48H72N4O11 MolecularWeight: 881.10548

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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)O)(C)OC)C)C)N(C(=O)O2)CCCCC5=CC=CC=N5)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)O)(C)OC)C)C)N(C(=O)O2)CCCCC5=CC=CC=N5)C

InChI

InChI=1S/C48H72N4O11/c1-12-37-48(9)42(52(46(57)63-48)24-17-15-21-35-20-14-16-23-50-35)31(5)39(54)29(3)27-47(8,58-11)43(62-45-40(55)36(51(10)13-2)25-30(4)59-45)32(6)41(33(7)44(56)60-37)61-38(53)26-34-19-18-22-49-28-34/h14,16,18-20,22-23,28-33,36-37,40-43,45,55H,12-13,15,17,21,24-27H2,1-11H3/t29-,30+,31+,32+,33-,36-,37-,40+,41+,42-,43-,45-,47-,48-/m1/s1