1. Primary Information
| English name: | Alvespimycin hydrochloride |
| CAS No.: | 467214-21-7 |
| Molecular formula: | C32H49ClN4O8 |
| Molecular weight: | 653.2 g/mol |
| SMILES: | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC.Cl |
| Structural class: | |
| Other identifiers: |
17-(dimethylaminoethylamino)-17-demethoxy-geldanamycin 17-(dimethylaminoethylamino)-17-demethoxygeldanamycin 17-desmethoxy-17-n,n-dimethylaminoethylamino-geldanamycin 17-dimethylaminoethylamino-17-demethoxy-geldanamycin 17-DMAG |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 99% | 160 | -20℃ | in stock | - |
| Kehua Intelligence | 25mg | 99% | 520 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | 99% | 2000 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hydrochloride
4.2 InChI
InChI=1S/C32H48N4O8.ClH/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8;/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40);1H/b11-9-,19-10+,21-16+;/t18-,20+,25+,26+,28-,30+;/m1./s1
4.3 InChIKey
DFSYBWLNYPEFJK-IHLRWNDRSA-N
4.4 Canonical SMILES
CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC.Cl
4.5 Isomeric SMILES
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC.Cl
