6-[(E)-3-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-4-methoxy-3,5,6,8,10,12,14-heptamethyl-3,10-bis(oxidanyl)-15-oxidanylidene-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyl-oxan-3-yl]oxypropoxy]ethoxy]prop-1-enyl]-1-ethyl-4-oxidanylidene-quinoline-3-carboxylic acid

Systemtic Name: 6-[(E)-3-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-4-methoxy-3,5,6,8,10,12,14-heptamethyl-3,10-bis(oxidanyl)-15-oxidanylidene-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyl-oxan-3-yl]oxypropoxy]ethoxy]prop-1-enyl]-1-ethyl-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 6-[(E)-3-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyl-tetrahydropyran-3-yl]oxypropoxy]ethoxy]prop-1-enyl]-1-ethyl-4-oxo-quinoline-3-carboxylic acid CAS Name: 6-[(E)-3-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyl-3-oxanyl]oxy]propoxy]ethoxy]prop-1-enyl]-1-ethyl-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 6-[(E)-3-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]ethoxy]prop-1-enyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid Traditional Name: 6-[(E)-3-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,10-dihydroxy-15-keto-4-methoxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyl-tetrahydropyran-3-yl]oxypropoxy]ethoxy]prop-1-enyl]-1-ethyl-4-keto-quinoline-3-carboxylic acid Formula: C59H97N3O17 MolecularWeight: 1120.41138

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)OCCCOCCOCC=CC3=CC4=C(C=C3)N(C=C(C4=O)C(=O)O)CC)(C)OC)C)OC5C(C(CC(O5)C)N(C)C)O)(C)O)C)C)C)OC)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OCCCOCCOC/C=C/C3=CC4=C(C=C3)N(C=C(C4=O)C(=O)O)CC)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)O)C)C)C)OC)(C)O

InChI

InChI=1S/C59H97N3O17/c1-17-46-59(11,69)52(70-15)39(7)61(14)33-35(3)31-57(9,68)51(79-56-49(64)45(60(12)13)29-36(4)75-56)37(5)50(38(6)55(67)77-46)78-47-32-58(10,71-16)53(40(8)76-47)74-26-20-25-73-28-27-72-24-19-21-41-22-23-44-42(30-41)48(63)43(54(65)66)34-62(44)18-2/h19,21-23,30,34-40,45-47,49-53,56,64,68-69H,17-18,20,24-29,31-33H2,1-16H3,(H,65,66)/b21-19+/t35-,36-,37+,38-,39-,40+,45+,46-,47+,49-,50+,51-,52-,53+,56+,57-,58-,59-/m1/s1