ESL
Summary
| Name: | ESTRIOL |
| Synonyms: | 1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL |
| Formula: | C18 H24 O3 |
| Formal charge: | 0 |
| Formula weight: | 288.381 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (9beta,13alpha,16beta,17beta)-estra-1(10),2,4-triene-3,16,17-triol |
| OpenEye OEToolkits | 1.5.0 | (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Oc1cc4c(cc1)C3CCC2(C(CC(O)C2O)C3CC4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | PROQIPRRNZUXQM-ZXXIGWHRSA-N |
