1. Primary Information
| English name: | Retaspimycin hydrochloride |
| CAS No.: | 857402-63-2 |
| Molecular formula: | C31H46ClN3O8 |
| Molecular weight: | 624.2 g/mol |
| SMILES: | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)C)OC)OC(=O)N)C)C)O)OC.Cl |
| Structural class: | |
| Other identifiers: |
17-(allylamino)-17-demethoxy-geldanamycin 17-(allylamino)-17-demethoxygeldanamycin 17-AAG 17-allyl-aminogeldanamycin 17-allylamino-17-demethoxygeldanamycin |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | 95% | 760 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5mg | 95% | 1440 | 2-8℃ | in stock | - |
| Kehua Intelligence | 10mg | 95% | 2200 | 2-8℃ | in stock | - |
| Kehua Intelligence | 50mg | 95% | 6000 | 2-8℃ | 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)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate;hydrochloride
4.2 InChI
InChI=1S/C31H45N3O8.ClH/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35;/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b11-9-,18-10+,20-15+;/t17-,19+,24+,25+,27-,29+;/m1./s1
4.3 InChIKey
OIRUWDYJGMHDHJ-AFXVCOSJSA-N
4.4 Canonical SMILES
CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)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(=C(C(=C2O)C1)NCC=C)O)/C)OC)OC(=O)N)\C)C)O)OC.Cl
