ESM
Summary
| Name: | 1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER |
| Synonyms: | 2-METHOXYESTRADIOL |
| Formula: | C19 H26 O3 |
| Formal charge: | 0 |
| Formula weight: | 302.408 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (14beta,17beta)-2-methoxyestra-1(10),2,4-triene-3,17-diol |
| OpenEye OEToolkits | 1.5.0 | (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Oc1cc4c(cc1OC)C3CCC2(C(CCC2O)C3CC4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O |
| SMILES | CACTVS | 3.341 | COc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3c4cc(c(cc4CCC3C1CCC2O)O)OC |
| InChI | InChI | 1.03 | InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | CQOQDQWUFQDJMK-SSTWWWIQSA-N |
