1. Primary Information
| English name: | [(3S,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] 3,4,5-trihydroxybenzoate |
| CAS No.: | 2222365-76-4 |
| Molecular formula: | C23H26O14 |
| Molecular weight: | 526.4 g/mol |
| SMILES: | C=CC1C2CC(OC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC(=C(C(=C4)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
[(3S,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] 3,4,5-trihydroxybenzoate
4.2 InChI
InChI=1S/C23H26O14/c1-2-9-10-5-15(35-20(31)8-3-12(25)16(27)13(26)4-8)36-21(32)11(10)7-33-22(9)37-23-19(30)18(29)17(28)14(6-24)34-23/h2-4,7,9-10,14-15,17-19,22-30H,1,5-6H2/t9-,10+,14-,15+,17-,18+,19-,22+,23+/m1/s1
4.3 InChIKey
ZZPYUMARYUNGIK-UOROHSSLSA-N
4.4 Canonical SMILES
C=CC1C2CC(OC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
4.5 Isomeric SMILES
C=C[C@@H]1[C@@H]2C[C@H](OC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
