1. Primary Information
| English name: | CID 91895363 |
| CAS No.: | 405281-76-7 |
| Molecular formula: | C39H38O12 |
| Molecular weight: | 698.7 g/mol |
| SMILES: | COC1=CC(=CC(=C1OC(COC(=O)C=CC2=CC=C(C=C2)O)C(C3=CC(=C(C=C3)O)OC)O)OC)C=CCOC(=O)C=CC4=CC=C(C=C4)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 5760 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(E)-3-[4-[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChI
InChI=1S/C39H38O12/c1-46-32-23-28(12-17-31(32)42)38(45)35(24-50-37(44)19-11-26-8-15-30(41)16-9-26)51-39-33(47-2)21-27(22-34(39)48-3)5-4-20-49-36(43)18-10-25-6-13-29(40)14-7-25/h4-19,21-23,35,38,40-42,45H,20,24H2,1-3H3/b5-4+,18-10+,19-11+/t35-,38+/m1/s1
4.3 InChIKey
IKHAPHPJWABCCU-PQUVRFHRSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC(COC(=O)C=CC2=CC=C(C=C2)O)C(C3=CC(=C(C=C3)O)OC)O)OC)C=CCOC(=O)C=CC4=CC=C(C=C4)O
4.5 Isomeric SMILES
COC1=CC(=CC(=C1O[C@H](COC(=O)/C=C/C2=CC=C(C=C2)O)[C@H](C3=CC(=C(C=C3)O)OC)O)OC)/C=C/COC(=O)/C=C/C4=CC=C(C=C4)O
