1. Primary Information
| English name: | sodium;(3R,5R)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[2-(trideuteriomethyl)butanoyloxy]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate |
| CAS No.: | 1346599-14-1 |
| Molecular formula: | C23H35NAO7 |
| Molecular weight: | 449.5 g/mol |
| SMILES: | CCC(C)C(=O)OC1CC=CC2=CC(C(C(C12)CCC(CC(CC(=O)[O-])O)O)C)O.[Na+] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 0.5mg | - | 6320 | -20°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
sodium;(3R,5R)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[2-(trideuteriomethyl)butanoyloxy]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
4.2 InChI
InChI=1S/C23H36O7.Na/c1-4-13(2)23(29)30-20-7-5-6-15-10-19(26)14(3)18(22(15)20)9-8-16(24)11-17(25)12-21(27)28;/h5-6,10,13-14,16-20,22,24-26H,4,7-9,11-12H2,1-3H3,(H,27,28);/q;+1/p-1/t13?,14-,16-,17-,18+,19-,20+,22+;/m1./s1/i2D3;
4.3 InChIKey
QMLCOLOJNAKCFF-JKMYDAIXSA-M
4.4 Canonical SMILES
CCC(C)C(=O)OC1CC=CC2=CC(C(C(C12)CCC(CC(CC(=O)[O-])O)O)C)O.[Na+]
4.5 Isomeric SMILES
[2H]C([2H])([2H])C(CC)C(=O)O[C@H]1CC=CC2=C[C@H]([C@@H]([C@@H]([C@@H]12)CC[C@H](C[C@H](CC(=O)[O-])O)O)C)O.[Na+]
