1. Primary Information
| English name: | N-[(1S,2R,3E)-2-hydroxy-1-[[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-heptadecanamide |
| CAS No.: | 1071654-84-6 |
| Molecular formula: | C41H79NO11S |
| Molecular weight: | 794.1 g/mol |
| SMILES: | CCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)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,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
4.2 InChI
InChI=1S/C41H79NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(45)42-34(35(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-51-41-39(47)40(53-54(48,49)50)38(46)36(32-43)52-41/h28,30,34-36,38-41,43-44,46-47H,3-27,29,31-33H2,1-2H3,(H,42,45)(H,48,49,50)/b30-28+/t34-,35+,36+,38-,39+,40-,41+/m0/s1
4.3 InChIKey
GRFIVKNMBYJVFU-SELNIPRWSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O
4.5 Isomeric SMILES
CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
