dimethyl 2-[[(1R,2S,4R,6S,7R,8R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-2,4,6,8,14-pentamethyl-3,9,11,16-tetrakis(oxidanylidene)-6-[(E)-3-quinolin-3-ylprop-2-enoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-10-yl]methyl]propanedioate

Systemtic Name: dimethyl 2-[[(1R,2S,4R,6S,7R,8R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-2,4,6,8,14-pentamethyl-3,9,11,16-tetrakis(oxidanylidene)-6-[(E)-3-quinolin-3-ylprop-2-enoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-10-yl]methyl]propanedioate Openeye Name: dimethyl 2-[[(1R,2S,4R,6S,7R,8R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-2,4,6,8,14-pentamethyl-3,9,11,16-tetraoxo-6-[(E)-3-(3-quinolyl)allyloxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-10-yl]methyl]propanedioate CAS Name: 2-[[(1R,2S,4R,6S,7R,8R,13S,14S)-7-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-13-ethyl-2,4,6,8,14-pentamethyl-3,9,11,16-tetraoxo-6-[(E)-3-(3-quinolinyl)prop-2-enoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-10-yl]methyl]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[[(1R,2S,4R,6S,7R,8R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-2,4,6,8,14-pentamethyl-3,9,11,16-tetraoxo-6-[(E)-3-quinolin-3-ylprop-2-enoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-10-yl]methyl]propanedioate Traditional Name: 2-[[(1R,2S,4R,6S,7R,8R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-3,9,11,16-tetraketo-2,4,6,8,14-pentamethyl-6-[(E)-3-(3-quinolyl)allyloxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-10-yl]methyl]malonic acid dimethyl ester Formula: C47H65N3O14 MolecularWeight: 896.0307

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)CC(C(=O)OC)C(=O)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC=CC4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C

Isomeric SMILES

CC[C@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)C(C(=O)O1)CC(C(=O)OC)C(=O)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C

InChI

InChI=1S/C47H65N3O14/c1-12-35-47(7)39(49-45(57)64-47)27(4)36(51)25(2)23-46(6,60-19-15-16-29-21-30-17-13-14-18-33(30)48-24-29)40(63-44-38(53)34(50(8)9)20-26(3)61-44)28(5)37(52)31(43(56)62-35)22-32(41(54)58-10)42(55)59-11/h13-18,21,24-28,31-32,34-35,38-40,44,53H,12,19-20,22-23H2,1-11H3,(H,49,57)/b16-15+/t25-,26-,27-,28+,31?,34+,35+,38-,39-,40-,44+,46+,47-/m1/s1