1. Primary Information
| English name: | Valeriotetrate C |
| CAS No.: | 904891-20-9 |
| Molecular formula: | C37H58O15 |
| Molecular weight: | 742.8 g/mol |
| SMILES: | CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C(C(C)C)OC(=O)CC(C)C)O)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O |
| Structural class: | |
| Other identifiers: |
valeriotetrate C |
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
[(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2R)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate
4.2 InChI
InChI=1S/C37H58O15/c1-19(2)12-27(39)50-30(22(7)8)33(42)46-16-25-17-47-35(52-29(41)14-21(5)6)32-36(25,44)15-26(49-24(11)38)37(32,45)18-48-34(43)31(23(9)10)51-28(40)13-20(3)4/h17,19-23,26,30-32,35,44-45H,12-16,18H2,1-11H3/t26-,30+,31+,32-,35-,36-,37+/m0/s1
4.3 InChIKey
MEOWJLHAENRYDE-KGISJOMYSA-N
4.4 Canonical SMILES
CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C(C(C)C)OC(=O)CC(C)C)O)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O
4.5 Isomeric SMILES
CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@@]2(COC(=O)[C@@H](C(C)C)OC(=O)CC(C)C)O)OC(=O)C)(C(=CO1)COC(=O)[C@@H](C(C)C)OC(=O)CC(C)C)O
