1. Primary Information
| English name: | methyl (5Z)-5-ethylidene-4-[2-[(2Z)-2-[5-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| CAS No.: | 175448-05-2 |
| Molecular formula: | C35H48O22 |
| Molecular weight: | 820.7 g/mol |
| SMILES: | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC=C3C(C(=COC3OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC)CC(=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% | 5760 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (5Z)-5-ethylidene-4-[2-[(2Z)-2-[5-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
4.2 InChI
InChI=1S/C35H48O22/c1-5-14-16(18(30(46)49-3)12-52-32(14)56-34-28(44)26(42)24(40)20(10-36)54-34)9-23(39)51-7-6-15-17(8-22(38)48-2)19(31(47)50-4)13-53-33(15)57-35-29(45)27(43)25(41)21(11-37)55-35/h5-6,12-13,16-17,20-21,24-29,32-37,40-45H,7-11H2,1-4H3/b14-5-,15-6-
4.3 InChIKey
BDNKSKXLCZUUES-IZUVBVRISA-N
4.4 Canonical SMILES
CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC=C3C(C(=COC3OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC)CC(=O)OC
4.5 Isomeric SMILES
C/C=C\1/C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OC/C=C\3/C(C(=COC3OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC)CC(=O)OC
