UI6
Summary
| Name: | 2-{[(2S,3R,4S,6R)-2-{[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadecan-11-yl]oxy}-3-hydroxy-6-methyloxan-4-yl](methyl)amino}-N-{[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide (non-preferred name) |
| Formula: | C56 H86 F N9 O15 |
| Formal charge: | 0 |
| Formula weight: | 1144.332 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(2S,3R,4S,6R)-2-{[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadecan-11-yl]oxy}-3-hydroxy-6-methyloxan-4-yl](methyl)amino}-N-{[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | 2-[[(2~{S},3~{R},4~{S},6~{R})-2-[[(2~{R},3~{S},4~{R},5~{R},8~{R},10~{R},11~{R},12~{S},13~{S},14~{R})-2-ethyl-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-3,4,10-tris(oxidanyl)-15-oxidanylidene-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-oxidanyl-oxan-4-yl]-methyl-amino]-~{N}-[[(5~{S})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1nc(nn1)c1ccc(cn1)c1ccc(cc1F)N1CC(OC1=O)CNC(=O)CN(C)C1CC(C)OC(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)N(C)CC(C)CC2(C)O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C56H86FN9O15/c1-15-42-56(10,74)47(69)33(6)63(11)26-29(2)22-54(8,73)49(31(4)46(32(5)51(71)79-42)80-44-23-55(9,75-14)48(70)34(7)77-44)81-52-45(68)41(20-30(3)76-52)64(12)28-43(67)59-25-37-27-66(53(72)78-37)36-17-18-38(39(57)21-36)35-16-19-40(58-24-35)50-60-62-65(13)61-50/h16-19,21,24,29-34,37,41-42,44-49,52,68-70,73-74H,15,20,22-23,25-28H2,1-14H3,(H,59,67)/t29-,30-,31+,32-,33-,34+,37+,41+,42-,44+,45-,46+,47-,48+,49-,52+,54-,55-,56-/m1/s1 |
| InChIKey | InChI | 1.06 | CCCPNDPSMZJBSW-DALIEQGVSA-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)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[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)CC(=O)NC[CH]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7)[C](C)(O)C[CH](C)CN(C)[CH](C)[CH](O)[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)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc6)c7nnn(n7)C)O)(C)O)C)C)C)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)CC(=O)NCC4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc6)c7nnn(n7)C)O)(C)O)C)C)C)O)(C)O |
