1. Primary Information
| English name: | Clerodenoside A |
| CAS No.: | 164022-75-7 |
| Molecular formula: | C35H44O17 |
| Molecular weight: | 736.7 g/mol |
| SMILES: | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)OC(=O)C)OC(=O)C)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 4800 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChI
InChI=1S/C35H44O17/c1-17-28(42)31(48-18(2)37)33(49-19(3)38)35(47-17)52-32-29(43)34(46-13-12-21-7-10-24(44-4)23(40)14-21)50-26(16-36)30(32)51-27(41)11-8-20-6-9-22(39)25(15-20)45-5/h6-11,14-15,17,26,28-36,39-40,42-43H,12-13,16H2,1-5H3/b11-8+/t17-,26+,28-,29+,30+,31+,32+,33+,34+,35-/m0/s1
4.3 InChIKey
FKQAKDVHZLFUIJ-QHQROHLOSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)OC(=O)C)OC(=O)C)O
4.5 Isomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)OC(=O)C)OC(=O)C)O
