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

Systemtic Name: [(1S,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-6-methyl-3-oxidanyl-oxan-2-yl]oxy-6-methoxy-2,4,6,8,10,13,14-heptamethyl-3,11,16-tris(oxidanylidene)-17-(3-pyridin-4-ylphenoxy)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-pyridin-3-ylethanoate Openeye Name: [(1S,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(vinyl)amino]tetrahydropyran-2-yl]oxy-6-methoxy-2,4,6,8,10,13,14-heptamethyl-3,11,16-trioxo-17-[3-(4-pyridyl)phenoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-(3-pyridyl)acetate CAS Name: 2-(3-pyridinyl)acetic acid [(1S,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyl-2-oxanyl]oxy]-6-methoxy-2,4,6,8,10,13,14-heptamethyl-3,11,16-trioxo-17-(3-pyridin-4-ylphenoxy)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] ester IUPAC Name: [(1S,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,13,14-heptamethyl-3,11,16-trioxo-17-(3-pyridin-4-ylphenoxy)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-pyridin-3-ylacetate Traditional Name: 2-(3-pyridyl)acetic acid [(1S,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(vinyl)amino]tetrahydropyran-2-yl]oxy-3,11,16-triketo-6-methoxy-2,4,6,8,10,13,14-heptamethyl-17-[3-(4-pyridyl)phenoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] ester Formula: C49H64N4O12 MolecularWeight: 901.05206

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(C(O1)OC2C(C(C(C(=O)OC(C3(C(C(C(=O)C(CC2(C)OC)C)C)N(C(=O)O3)OC4=CC=CC(=C4)C5=CC=NC=C5)C)C)C)OC(=O)CC6=CN=CC=C6)C)O)N(C)C=C

Isomeric SMILES

C[C@@H]1C[C@@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]3([C@H]([C@H](C(=O)[C@@H](C[C@@]2(C)OC)C)C)N(C(=O)O3)OC4=CC=CC(=C4)C5=CC=NC=C5)C)C)C)OC(=O)CC6=CN=CC=C6)C)O)N(C)C=C

InChI

InChI=1S/C49H64N4O12/c1-12-52(10)38-23-29(3)60-46(41(38)56)63-44-31(5)42(62-39(54)24-34-15-14-20-51-27-34)32(6)45(57)61-33(7)49(9)43(30(4)40(55)28(2)26-48(44,8)59-11)53(47(58)64-49)65-37-17-13-16-36(25-37)35-18-21-50-22-19-35/h12-22,25,27-33,38,41-44,46,56H,1,23-24,26H2,2-11H3/t28-,29-,30+,31+,32-,33-,38+,41-,42+,43+,44-,46?,48-,49-/m1/s1