A1JIY
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(~{R})-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-(3-cyclopropylpyridin-2-yl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol |
| Formula: | C30 H33 F5 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 656.664 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(~{R})-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-(3-cyclopropylpyridin-2-yl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H33F5N4O5S/c1-43-26-24(39-13-20(37-38-39)16-11-18(31)22(33)19(32)12-16)25(41)21(14-40)44-28(26)45-27(29(42)6-8-30(34,35)9-7-29)23-17(15-4-5-15)3-2-10-36-23/h2-3,10-13,15,21,24-28,40-42H,4-9,14H2,1H3/t21-,24+,25+,26-,27-,28+/m1/s1 |
| InChIKey | InChI | 1.06 | BEDZUMCFZKMSCG-FVHFCLPPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[C@H](c4ncccc4C5CC5)C6(O)CCC(F)(F)CC6 |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[CH](c4ncccc4C5CC5)C6(O)CCC(F)(F)CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1S[C@H](c2c(cccn2)C3CC3)C4(CCC(CC4)(F)F)O)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC1C(C(C(OC1SC(c2c(cccn2)C3CC3)C4(CCC(CC4)(F)F)O)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F |
