EST
Summary
| Name: | ESTRADIOL |
| Formula: | C18 H24 O2 |
| Formal charge: | 0 |
| Formula weight: | 272.382 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (9beta,13alpha,14beta,17alpha)-estra-1,3,5(10)-triene-3,17-diol |
| OpenEye OEToolkits | 1.5.0 | (8R,9S,13S,14S,17S)-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(cc1)C3CCC2(C(CCC2O)C3CC4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3c4ccc(cc4CCC3C1CCC2O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | VOXZDWNPVJITMN-ZBRFXRBCSA-N |
