CLL
Summary
| Name: | CHOLESTERYL LINOLEATE |
| Formula: | C45 H76 O2 |
| Formal charge: | 0 |
| Formula weight: | 649.084 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3alpha,8alpha,17alpha)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate |
| OpenEye OEToolkits | 1.5.0 | [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C)CCCCCCC\C=C/C\C=C/CCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCC/C=C\C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C |
| SMILES | CACTVS | 3.341 | CCCCCC=CCC=CCCCCCCCC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CC=C2C1)[CH](C)CCCC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 |
| InChIKey | InChI | 1.03 | NAACPBBQTFFYQB-LJAITQKLSA-N |
