1. Primary Information
| English name: | Demethylcarolignan E |
| CAS No.: | 873694-46-3 |
| Molecular formula: | C39H40O13 |
| Molecular weight: | 716.7 g/mol |
| SMILES: | COC1=C(C=CC(=C1)C=CC(=O)OCCCC2=CC(=C(C=C2)OC(COC(=O)C=CC3=CC(=C(C=C3)O)OC)C(C4=CC(=C(C=C4)O)OC)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% | 5120 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[3-hydroxy-4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChI
InChI=1S/C39H40O13/c1-47-33-20-25(6-12-28(33)40)9-16-37(44)50-18-4-5-24-8-15-32(31(43)19-24)52-36(39(46)27-11-14-30(42)35(22-27)49-3)23-51-38(45)17-10-26-7-13-29(41)34(21-26)48-2/h6-17,19-22,36,39-43,46H,4-5,18,23H2,1-3H3/b16-9+,17-10+/t36-,39-/m0/s1
4.3 InChIKey
GSGRJWMOIKUHLN-DZOJLRKVSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OCCCC2=CC(=C(C=C2)OC(COC(=O)C=CC3=CC(=C(C=C3)O)OC)C(C4=CC(=C(C=C4)O)OC)O)O)O
4.5 Isomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCCCC2=CC(=C(C=C2)O[C@@H](COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)[C@H](C4=CC(=C(C=C4)O)OC)O)O)O
