1. Primary Information
| English name: | N-[(1S,2R,3E)-2-hydroxy-1-[[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-9Z-octadecenamide |
| CAS No.: | 1292769-40-4 |
| Molecular formula: | C42H79NO11S |
| Molecular weight: | 806.1 g/mol |
| SMILES: | CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | >99% | 10096 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate
4.2 InChI
InChI=1S/C42H79NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h17-18,29,31,35-37,39-42,44-45,47-48H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b18-17-,31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1
4.3 InChIKey
NXJDPFSYOMFVES-XSTNKXOQSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O
4.5 Isomeric SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
