1. Primary Information
| English name: | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid |
| CAS No.: | 1345826-33-6 |
| Molecular formula: | C25H24O13 |
| Molecular weight: | 532.4 g/mol |
| SMILES: | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)OC |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 3360 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid
4.2 InChI
InChI=1S/C25H24O13/c1-9-3-11-18(13(26)4-9)22(32)19-12(20(11)30)5-10(35-2)6-14(19)37-25-24(34)23(33)21(31)15(38-25)8-36-17(29)7-16(27)28/h3-6,15,21,23-26,31,33-34H,7-8H2,1-2H3,(H,27,28)/t15-,21-,23+,24-,25-/m1/s1
4.3 InChIKey
PLYZLMIGSHCAEW-MGGJLQIDSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)OC
4.5 Isomeric SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)OC
