1. Primary Information
| English name: | ADH-1 trifluroacetate |
| CAS No.: | 1135237-88-5 |
| Molecular formula: | C24H35F3N8O8S2 |
| Molecular weight: | 684.7 g/mol |
| SMILES: | CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CN=CN2)NC(=O)C)C(=O)N)C(C)C.C(=O)(C(F)(F)F)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 95% | 800 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | 95% | 1320 | -20℃ | in stock | - |
| Kehua Intelligence | 50mg | 95% | 3320 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | 95% | 5600 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R,7S,10S,13S,16R)-16-acetamido-13-(1H-imidazol-5-ylmethyl)-10-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide;2,2,2-trifluoroacetic acid
4.2 InChI
InChI=1S/C22H34N8O6S2.C2HF3O2/c1-10(2)17-22(36)29-15(18(23)32)7-37-38-8-16(27-12(4)31)21(35)28-14(5-13-6-24-9-25-13)20(34)26-11(3)19(33)30-17;3-2(4,5)1(6)7/h6,9-11,14-17H,5,7-8H2,1-4H3,(H2,23,32)(H,24,25)(H,26,34)(H,27,31)(H,28,35)(H,29,36)(H,30,33);(H,6,7)/t11-,14-,15-,16-,17-;/m0./s1
4.3 InChIKey
RMLOJFSXNMROLS-BMLUHVGESA-N
4.4 Canonical SMILES
CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CN=CN2)NC(=O)C)C(=O)N)C(C)C.C(=O)(C(F)(F)F)O
4.5 Isomeric SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CN=CN2)NC(=O)C)C(=O)N)C(C)C.C(=O)(C(F)(F)F)O
