ECS
Summary
| Name: | 2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE |
| 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,14beta,17alpha)-estra-1,3,5(10)-triene-2,3,17-triol |
| 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-2,3,17-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Oc1cc4c(cc1O)C3CCC2(C(CCC2O)C3CC4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH](CCc4cc(O)c(O)cc34)[CH]1CC[CH]2O |
| 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)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3c4cc(c(cc4CCC3C1CCC2O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | DILDHNKDVHLEQB-XSSYPUMDSA-N |
