A1ETN
Summary
| Name: | N-(1-adamantyl)-2-[4-[[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]sulfonyl-[2,2,2-tris(fluoranyl)ethyl]amino]phenoxy]ethanamide |
| Formula: | C38 H39 F3 N2 O7 S |
| Formal charge: | 0 |
| Formula weight: | 724.786 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(1-adamantyl)-2-[4-[[(1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]sulfonyl-[2,2,2-tris(fluoranyl)ethyl]amino]phenoxy]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C38H39F3N2O7S/c39-38(40,41)21-43(27-5-11-30(12-6-27)49-20-33(46)42-37-17-22-13-23(18-37)15-24(14-22)19-37)51(47,48)32-16-31-34(25-1-7-28(44)8-2-25)35(36(32)50-31)26-3-9-29(45)10-4-26/h1-12,22-24,31-32,36,44-45H,13-21H2,(H,42,46)/t22-,23+,24-,31-,32+,36+,37-/m0/s1 |
| InChIKey | InChI | 1.06 | FKNUMDLBJUEXMT-RUWWCLNRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCC(=O)NC56CC7CC(CC(C7)C5)C6)cc4)c8ccc(O)cc8 |
| SMILES | CACTVS | 3.385 | Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCC(=O)NC56CC7CC(CC(C7)C5)C6)cc4)c8ccc(O)cc8 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCC(=O)NC56CC7CC(C5)CC(C7)C6)c8ccc(cc8)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCC(=O)NC56CC7CC(C5)CC(C7)C6)c8ccc(cc8)O)O |
