ESO
Summary
| Name: | O3-PHOSPHONOESTRONE |
| Formula: | C18 H23 O5 P |
| Formal charge: | 0 |
| Formula weight: | 350.346 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 17-oxoestra-1,3,5(10)-trien-3-yl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)Oc1cc4c(cc1)C3CCC2(C(=O)CCC2C3CC4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O[P](O)(O)=O)ccc34)[C@@H]1CCC2=O |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH](CCc4cc(O[P](O)(O)=O)ccc34)[CH]1CCC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3c4ccc(cc4CCC3C1CCC2=O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H23O5P/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,(H2,20,21,22)/t14-,15-,16+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | XYNRXDLLYXFCRS-CBZIJGRNSA-N |
