A1JOQ
Summary
| Name: | alpha-presodorifen diphosphate |
| Synonyms: | [(~{E})-3-methyl-5-[(1~{S},4~{R},5~{R})-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate |
| Formula: | C16 H30 O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 396.353 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(~{E})-3-methyl-5-[(1~{S},4~{R},5~{R})-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H30O7P2/c1-11(8-10-22-25(20,21)23-24(17,18)19)7-9-16(6)14(4)12(2)13(3)15(16)5/h8,12,14H,7,9-10H2,1-6H3,(H,20,21)(H2,17,18,19)/b11-8+/t12-,14+,16-/m0/s1 |
| InChIKey | InChI | 1.06 | ZODJECNQEXUGEC-WBUYXRLSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1[C@@H](C)[C@](C)(CCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O)C(=C1C)C |
| SMILES | CACTVS | 3.385 | C[CH]1[CH](C)[C](C)(CCC(C)=CCO[P](O)(=O)O[P](O)(O)=O)C(=C1C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@H]([C@](C(=C1C)C)(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C(C(=C1C)C)(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C)C |
