1. Primary Information
| English name: | N-{(2s,3r,4e)-3-Hydroxy-1-[(3-O-Sulfo-Beta-D-Galactopyranosyl)oxy]octadec-4-En-2-Yl}dodecanamide |
| CAS No.: | 852100-88-0 |
| Molecular formula: | C36H69NO11S |
| Molecular weight: | 724.0 g/mol |
| SMILES: | CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)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-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
4.2 InChI
InChI=1S/C36H69NO11S/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(37-32(40)26-24-22-20-17-12-10-8-6-4-2)28-46-36-34(42)35(48-49(43,44)45)33(41)31(27-38)47-36/h23,25,29-31,33-36,38-39,41-42H,3-22,24,26-28H2,1-2H3,(H,37,40)(H,43,44,45)/b25-23+/t29-,30+,31+,33-,34+,35-,36+/m0/s1
4.3 InChIKey
FWVDYZZBQLRRDU-AZNTWQPMSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)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)CCCCCCCCCCC)O
