A1L1F
Summary
| Name: | [(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-17-[(4~{S},6~{R})-4-acetyloxy-2,2,6-trimethyl-6-oxidanyl-cyclohexylidene]-6,11,15-trimethyl-2-[(~{E})-2-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]heptadeca-2,4,6,8,10,12,14,16-octaenyl] octanoate |
| Formula: | C50 H72 O7 |
| Formal charge: | 0 |
| Formula weight: | 785.102 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-17-[(4~{S},6~{R})-4-acetyloxy-2,2,6-trimethyl-6-oxidanyl-cyclohexylidene]-6,11,15-trimethyl-2-[(~{E})-2-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]heptadeca-2,4,6,8,10,12,14,16-octaenyl] octanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C50H72O7/c1-12-13-14-15-16-27-45(53)55-36-41(30-31-50-47(8,9)32-42(52)33-49(50,11)57-50)26-20-25-38(3)22-18-17-21-37(2)23-19-24-39(4)28-29-44-46(6,7)34-43(56-40(5)51)35-48(44,10)54/h17-26,28,30-31,42-43,52,54H,12-16,27,32-36H2,1-11H3/b18-17+,23-19+,25-20+,31-30+,37-21+,38-22+,39-24+,41-26-/t29-,42-,43-,48+,49+,50-/m0/s1 |
| InChIKey | InChI | 1.06 | JYJFYJLLQQTZBJ-AYSGSIDZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC(=O)OCC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/[CH]=[C@]=[C]1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C |
| SMILES | CACTVS | 3.385 | CCCCCCCC(=O)OCC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[CH]=[C]=[C]1C(C)(C)C[CH](C[C]1(C)O)OC(C)=O)C=C[C]23O[C]2(C)C[CH](O)CC3(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)OC(=O)C)(C)O)\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)OCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)OC(=O)C)(C)C)C)C=CC23C(CC(CC2(O3)C)O)(C)C |
