UIF
Summary
| Name: | [(2~{S},3~{S},4~{R},6~{R})-4-[[2-[[(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]methylamino]-2-oxidanylidene-ethyl]-methyl-amino]-6-methyl-2-(phenylcarbonyloxy)oxan-3-yl] benzoate |
| Formula: | C40 H39 F N8 O8 |
| Formal charge: | 0 |
| Formula weight: | 778.785 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(benzoyloxy)-4-{[2-({[(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}amino)-2-oxoethyl](methyl)amino}-6-methyloxan-3-yl benzoate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{S},4~{R},6~{R})-4-[[2-[[(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]methylamino]-2-oxidanylidene-ethyl]-methyl-amino]-6-methyl-2-(phenylcarbonyloxy)oxan-3-yl] benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC1OC(C)CC(C1OC(=O)c1ccccc1)N(C)CC(=O)NCC1CN(c2ccc(c3ccc(nc3)c3nn(C)nn3)c(F)c2)C(=O)O1)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C40H39FN8O8/c1-24-18-33(35(56-37(51)25-10-6-4-7-11-25)39(54-24)57-38(52)26-12-8-5-9-13-26)47(2)23-34(50)43-21-29-22-49(40(53)55-29)28-15-16-30(31(41)19-28)27-14-17-32(42-20-27)36-44-46-48(3)45-36/h4-17,19-20,24,29,33,35,39H,18,21-23H2,1-3H3,(H,43,50)/t24?,29-,33?,35?,39?/m0/s1 |
| InChIKey | InChI | 1.06 | JILVZTUUGIPBMT-XQRKQDBVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1CC(C(OC(=O)c2ccccc2)C(O1)OC(=O)c3ccccc3)N(C)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7 |
| SMILES | CACTVS | 3.385 | CC1CC(C(OC(=O)c2ccccc2)C(O1)OC(=O)c3ccccc3)N(C)CC(=O)NC[CH]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@H]([C@@H]([C@@H](O1)OC(=O)c2ccccc2)OC(=O)c3ccccc3)N(C)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc6)c7nnn(n7)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(C(C(O1)OC(=O)c2ccccc2)OC(=O)c3ccccc3)N(C)CC(=O)NCC4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc6)c7nnn(n7)C |
