ECO
Summary
| Name: | ESTRADIOL-6 CARBOXYL-METHYL-OXIME |
| Formula: | C20 H25 N O5 |
| Formal charge: | 0 |
| Formula weight: | 359.416 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | ({[(6E,9beta,17beta)-3,17-dihydroxyestra-1,3,5(10)-trien-6-ylidene]amino}oxy)acetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CO\N=C4\c1cc(O)ccc1C3CCC2(C(CCC2O)C3C4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@H]3[C@@H](CC(=N\OCC(O)=O)/c4cc(O)ccc34)[C@@H]1CC[C@@H]2O |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH](CC(=NOCC(O)=O)c4cc(O)ccc34)[CH]1CC[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@@H]3c4ccc(cc4C(=NOCC(=O)O)C[C@H]3[C@@H]1CC[C@@H]2O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3c4ccc(cc4C(=NOCC(=O)O)CC3C1CCC2O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1 |
| InChIKey | InChI | 1.03 | AWARIMYXKAIIGO-FIIMHDCBSA-N |
