1. Primary Information
| English name: | Jasamplexoside A |
| CAS No.: | 147764-93-0 |
| Molecular formula: | C42H54O24 |
| Molecular weight: | 942.9 g/mol |
| SMILES: | COC(=O)C1=COC(C(=CCO)C1CC(=O)OCC=C2C(C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)CC(=O)OCCC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 6320 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (5Z)-5-(2-hydroxyethylidene)-4-[2-[(2Z)-2-[4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
4.2 InChI
InChI=1S/C42H54O24/c1-57-37(55)25-17-61-39(65-41-35(53)33(51)31(49)27(15-44)63-41)21(7-10-43)23(25)13-30(48)60-12-9-22-24(14-29(47)59-11-8-19-3-5-20(46)6-4-19)26(38(56)58-2)18-62-40(22)66-42-36(54)34(52)32(50)28(16-45)64-42/h3-7,9,17-18,23-24,27-28,31-36,39-46,49-54H,8,10-16H2,1-2H3/b21-7-,22-9-
4.3 InChIKey
KWDIYLNMBHQVAM-PKDKHEEESA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C(=CCO)C1CC(=O)OCC=C2C(C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)CC(=O)OCCC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
4.5 Isomeric SMILES
COC(=O)C1=COC(/C(=C\CO)/C1CC(=O)OC/C=C\2/C(C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)CC(=O)OCCC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
