FY5
Summary
| Name: | estrone 3-sulfate |
| Formula: | C18 H22 O5 S |
| Formal charge: | 0 |
| Formula weight: | 350.429 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(8~{S},9~{R},13~{S},14~{S})-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | JKKFKPJIXZFSSB-OVWQWFNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@@H]3[C@H](CCc4cc(O[S](O)(=O)=O)ccc34)[C@@H]1CCC2=O |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH]3[CH](CCc4cc(O[S](O)(=O)=O)ccc34)[CH]1CCC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@]12CC[C@H]3c4ccc(cc4CC[C@@H]3[C@@H]1CCC2=O)OS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC12CCC3c4ccc(cc4CCC3C1CCC2=O)OS(=O)(=O)O |
