1. Primary Information
| English name: | 3'',4''-Di-O-acetyl-2'',6''-di-O-p-coumaroylastragalin |
| CAS No.: | 137018-33-8 |
| Molecular formula: | C43H36O17 |
| Molecular weight: | 824.7 g/mol |
| SMILES: | CC(=O)OC1C(OC(C(C1OC(=O)C)OC(=O)C=CC2=CC=C(C=C2)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)C=CC6=CC=C(C=C6)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 4320 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChI
InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8+/t33-,39-,41+,42-,43+/m1/s1
4.3 InChIKey
IFLHDGGEJKVLAF-FEMPFSAESA-N
4.4 Canonical SMILES
CC(=O)OC1C(OC(C(C1OC(=O)C)OC(=O)C=CC2=CC=C(C=C2)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)C=CC6=CC=C(C=C6)O
4.5 Isomeric SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)/C=C/C2=CC=C(C=C2)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC=C(C=C6)O
