1. Primary Information
| English name: | Volvaltrate B |
| CAS No.: | 1181224-13-4 |
| Molecular formula: | C27H41ClO11 |
| Molecular weight: | 577.1 g/mol |
| SMILES: | CC(C)CC(=O)OC1C2C(CC(C2(CCl)O)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O |
| Structural class: | |
| Other identifiers: |
volvaltrate B |
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,7S,7aS)-6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate
4.2 InChI
InChI=1S/C27H41ClO11/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(37-17(7)29)27(23,34)13-28/h12,14-16,19,22-23,25,33-34H,8-11,13H2,1-7H3/t19-,22+,23-,25-,26-,27+/m0/s1
4.3 InChIKey
OEVPPNBQSYOUCV-PXKJKYEHSA-N
4.4 Canonical SMILES
CC(C)CC(=O)OC1C2C(CC(C2(CCl)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(CCl)O)OC(=O)C)(C(=CO1)COC(=O)[C@@H](C(C)C)OC(=O)CC(C)C)O
