6WN
Summary
| Name: | (8~{R},9~{S},13~{S},14~{S},16~{E})-13-methyl-3-oxidanyl-16-(phenylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[ a]phenanthren-17-one |
| Synonyms: | 16-benzylidene estrone |
| Formula: | C25 H26 O2 |
| Formal charge: | 0 |
| Formula weight: | 358.473 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | (8~{R},9~{S},13~{S},14~{S},16~{E})-13-methyl-3-oxidanyl-16-(phenylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H26O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,8,10,13-14,21-23,26H,7,9,11-12,15H2,1H3/b18-13+/t21-,22-,23+,25+/m1/s1 |
| InChIKey | InChI | 1.03 | QXZFHNQLOFFUHO-XCFFBTTBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=C/c5ccccc5)\C2=O |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC(=Cc5ccccc5)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C/C(=C\c5ccccc5)/C2=O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC12CCC3c4ccc(cc4CCC3C1CC(=Cc5ccccc5)C2=O)O |
