9AX
Summary
| Name: | (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate |
| Formula: | C20 H36 O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 450.443 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate |
| OpenEye OEToolkits | 2.0.6 | [(~{E})-5-[(1~{R},2~{S},8~{a}~{S})-1,2,5,5-tetramethyl-2,3,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-methyl-pent-2-enyl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(OP(=O)(O)O)OC[C@H]=C(CCC2(C)C(CC=C1C(C)(C)CCCC12)C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1 |
| InChIKey | InChI | 1.03 | BPSHPRCHMGHBGC-AHKHSGQUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1CC=C2[CH](CCCC2(C)C)[C]1(C)CCC(C)=CCO[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC2(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CC=C2C(C1(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C)CCCC2(C)C |
