[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8R,9R,10S,12Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-18-ethanoylimino-3-ethyl-2,6,8,10,17,19-hexamethyl-2-oxidanyl-5-oxidanylidene-14-quinolin-3-yl-4,11,16-trioxabicyclo[8.6.4]icos-12-en-7-yl]oxy]-4-methoxy-2,4-dimethyl-oxan-3-yl] benzoate

Systemtic Name: [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8R,9R,10S,12Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-18-ethanoylimino-3-ethyl-2,6,8,10,17,19-hexamethyl-2-oxidanyl-5-oxidanylidene-14-quinolin-3-yl-4,11,16-trioxabicyclo[8.6.4]icos-12-en-7-yl]oxy]-4-methoxy-2,4-dimethyl-oxan-3-yl] benzoate Openeye Name: [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8R,9R,10S,12Z,17S,19R)-18-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,19-hexamethyl-5-oxo-14-(3-quinolyl)-4,11,16-trioxabicyclo[8.6.4]icos-12-en-7-yl]oxy]-4-methoxy-2,4-dimethyl-tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8R,9R,10S,12Z,17S,19R)-18-acetylimino-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-3-ethyl-2-hydroxy-2,6,8,10,17,19-hexamethyl-5-oxo-14-(3-quinolinyl)-4,11,16-trioxabicyclo[8.6.4]eicos-12-en-7-yl]oxy]-4-methoxy-2,4-dimethyl-3-oxanyl] ester IUPAC Name: [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8R,9R,10S,12Z,17S,19R)-18-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,19-hexamethyl-5-oxo-14-quinolin-3-yl-4,11,16-trioxabicyclo[8.6.4]icos-12-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate Traditional Name: benzoic acid [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8R,9R,10S,12Z,17S,19R)-18-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-ethyl-2-hydroxy-5-keto-2,6,8,10,17,19-hexamethyl-14-(3-quinolyl)-4,11,16-trioxabicyclo[8.6.4]eicos-12-en-7-yl]oxy]-4-methoxy-2,4-dimethyl-tetrahydropyran-3-yl] ester Formula: C59H83N3O14 MolecularWeight: 1058.30202

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C2C(C(=NC(=O)C)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)OC(=O)C4=CC=CC=C4)(C)OC)C)OC5C(C(CC(O5)C)N(C)C)O)(OC=CC(CO2)C6=CC7=CC=CC=C7N=C6)C)C)C)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@H]2[C@H](C(=NC(=O)C)[C@@H](C[C@@]([C@@H]([C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C4=CC=CC=C4)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(O/C=C\C(CO2)C6=CC7=CC=CC=C7N=C6)C)C)C)(C)O

InChI

InChI=1S/C59H83N3O14/c1-15-46-59(11,67)52-35(4)48(61-39(8)63)33(2)29-58(10,70-26-25-42(32-69-52)43-28-41-23-19-20-24-44(41)60-31-43)51(76-56-49(64)45(62(12)13)27-34(3)71-56)36(5)50(37(6)54(65)73-46)74-47-30-57(9,68-14)53(38(7)72-47)75-55(66)40-21-17-16-18-22-40/h16-26,28,31,33-38,42,45-47,49-53,56,64,67H,15,27,29-30,32H2,1-14H3/b26-25-,61-48?/t33-,34-,35+,36-,37-,38+,42?,45+,46-,47+,49-,50+,51-,52-,53+,56+,57-,58+,59-/m1/s1