1. Primary Information
| English name: | 9(S)-HODE cholesteryl ester |
| CAS No.: | 143442-54-0 |
| Molecular formula: | C45H76O3 |
| Molecular weight: | 665.1 g/mol |
| SMILES: | CCCCCC=CC=CC(CCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 50ug | >98% | 6824 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(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] (9S,10Z,12Z)-9-hydroxyoctadeca-10,12-dienoate
4.2 InChI
InChI=1S/C45H76O3/c1-7-8-9-10-11-13-16-22-37(46)23-17-14-12-15-18-24-43(47)48-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h11,13,16,22,25,34-35,37-42,46H,7-10,12,14-15,17-21,23-24,26-33H2,1-6H3/b13-11-,22-16-/t35-,37-,38+,39+,40-,41+,42+,44+,45-/m1/s1
4.3 InChIKey
ALWABJCAEDQEGO-OTHQBIEFSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(CCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)O
4.5 Isomeric SMILES
CCCCC/C=C\C=C/[C@H](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)O
