A1L32
Summary
| Name: | (2~{R},3~{R},4~{R},5~{R},8~{R},10~{R},11~{R},12~{S},13~{S},14~{R})-11-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-[[4-(4-pyridin-4-yl-1,2,3-triazol-1-yl)phenyl]methoxy]oxan-2-yl]oxy-13-[(2~{R},4~{R},5~{S},6~{S})-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,10-bis(oxidanyl)-1-oxa-6-azacyclopentadecan-15-one |
| Synonyms: | KU-13, chemically modified azithromycin |
| Formula: | C58 H92 N6 O17 |
| Formal charge: | 0 |
| Formula weight: | 1145.381 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{R},5~{R},8~{R},10~{R},11~{R},12~{S},13~{S},14~{R})-11-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-[[4-(4-pyridin-4-yl-1,2,3-triazol-1-yl)phenyl]methoxy]oxan-2-yl]oxy-13-[(2~{R},4~{R},5~{S},6~{S})-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,10-bis(oxidanyl)-1-oxa-6-azacyclopentadecan-15-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C58H92N6O17/c1-15-43-58(10,72)52(81-55-47(68)46(67)49(42(29-65)77-55)74-30-37-16-18-39(19-17-37)64-28-40(60-61-64)38-20-22-59-23-21-38)35(6)63(13)27-31(2)25-56(8,71)51(80-54-45(66)41(62(11)12)24-32(3)75-54)33(4)48(34(5)53(70)78-43)79-44-26-57(9,73-14)50(69)36(7)76-44/h16-23,28,31-36,41-52,54-55,65-69,71-72H,15,24-27,29-30H2,1-14H3/t31-,32-,33+,34-,35-,36+,41+,42-,43-,44+,45-,46-,47-,48+,49-,50+,51-,52-,54+,55-,56-,57-,58-/m1/s1 |
| InChIKey | InChI | 1.06 | NUWDGIXRDBXIRJ-VBLMKXDASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O[C@H]4O[C@H](CO)[C@@H](OCc5ccc(cc5)n6cc(nn6)c7ccncc7)[C@H](O)[C@H]4O)[C@]1(C)O |
| SMILES | CACTVS | 3.385 | CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C)CN(C)[CH](C)[CH](O[CH]4O[CH](CO)[CH](OCc5ccc(cc5)n6cc(nn6)c7ccncc7)[CH](O)[CH]4O)[C]1(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | 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)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OCc5ccc(cc5)n6cc(nn6)c7ccncc7)O)O)(C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)OC4C(C(C(C(O4)CO)OCc5ccc(cc5)n6cc(nn6)c7ccncc7)O)O)(C)O |
