EEU
Summary
| Name: | ESTRADIOL-PYRIDINIUM TETRAACETIC ACID |
| Formula: | C35 H41 N3 O10 |
| Formal charge: | 0 |
| Formula weight: | 663.714 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | 2-[[6-[(bis(carboxymethyl)amino)methyl]-4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]pyridin-2-yl]methyl-(carboxymethyl)amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5 |
| SMILES | CACTVS | 3.352 | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#Cc5cc(nc(c5)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC12CCC3c4ccc(cc4CCC3C1CCC2(C#Cc5cc(nc(c5)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C35H41N3O10/c1-34-9-7-27-26-5-3-25(39)14-22(26)2-4-28(27)29(34)8-11-35(34,48)10-6-21-12-23(15-37(17-30(40)41)18-31(42)43)36-24(13-21)16-38(19-32(44)45)20-33(46)47/h3,5,12-14,27-29,39,48H,2,4,7-9,11,15-20H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t27-,28-,29+,34+,35+/m1/s1 |
| InChIKey | InChI | 1.03 | ASNZLCSGYOKOKE-MXUGPSOYSA-N |
