1. Primary Information
| English name: | 2-Pyrrolidinyl Desmorpholinylrocuronium Bromide |
| CAS No.: | 1190105-65-7 |
| Molecular formula: | C32H53BRN2O3 |
| Molecular weight: | 593.7 g/mol |
| SMILES: | CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCCC5)C)C)[N+]6(CCCC6)CC=C.[Br-] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | ≥90% | 8240 | -20°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)-3-hydroxy-10,13-dimethyl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;bromide
4.2 InChI
InChI=1S/C32H53N2O3.BrH/c1-5-16-34(17-8-9-18-34)28-20-26-24-11-10-23-19-29(36)27(33-14-6-7-15-33)21-32(23,4)25(24)12-13-31(26,3)30(28)37-22(2)35;/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
WXZVCMSZGNGDKJ-GYFLCYNPSA-M
4.4 Canonical SMILES
CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
4.5 Isomeric SMILES
CC(=O)O[C@H]1[C@H](C[C@H]2[C@@]1(CC[C@@H]3[C@H]2CC[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
