1. Primary Information
| English name: | 3-Acetyl-17-deacetyl Rocuronium Bromide |
| CAS No.: | 1190105-63-5 |
| Molecular formula: | C32H53BRN2O4 |
| Molecular weight: | 609.7 g/mol |
| SMILES: | CC(=O)OC1CC2CCC3C(C2(CC1N4CCOCC4)C)CCC5(C3CC(C5O)[N+]6(CCCC6)CC=C)C.[Br-] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 10mg | ≥90% | 1920 | 2-8°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2S,3S,5R,8R,9R,10S,13S,14R,16S,17R)-17-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide
4.2 InChI
InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(38-22(2)35)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)36;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24-,25-,26-,27+,28+,29+,30+,31+,32+;/m1./s1
4.3 InChIKey
BZQOUFUQMYPWEW-GYFLCYNPSA-M
4.4 Canonical SMILES
CC(=O)OC1CC2CCC3C(C2(CC1N4CCOCC4)C)CCC5(C3CC(C5O)[N+]6(CCCC6)CC=C)C.[Br-]
4.5 Isomeric SMILES
CC(=O)O[C@H]1C[C@H]2CC[C@@H]3[C@H]([C@]2(C[C@@H]1N4CCOCC4)C)CC[C@]5([C@@H]3C[C@@H]([C@@H]5O)[N+]6(CCCC6)CC=C)C.[Br-]
