1. Primary Information
| English name: | (R,S)-Montelukast Bis-sulfide |
| CAS No.: | 1187586-61-3 |
| Molecular formula: | C41H46ClNO5S2 |
| Molecular weight: | 732.4 g/mol |
| SMILES: | CC(C)(C1=CC=CC=C1CCC(C2=CC(=CC=C2)C(CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)SCC6(CC6)CC(=O)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | ≥90% | 1160 | 2-8°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[1-[[(1R)-1-[3-[(1S)-1-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
4.2 InChI
InChI=1S/C41H46ClNO5S2/c1-39(2,48)33-9-4-3-6-27(33)12-15-35(49-25-40(16-17-40)23-37(44)45)29-7-5-8-30(20-29)36(50-26-41(18-19-41)24-38(46)47)22-32-14-11-28-10-13-31(42)21-34(28)43-32/h3-11,13-14,20-21,35-36,48H,12,15-19,22-26H2,1-2H3,(H,44,45)(H,46,47)/t35-,36+/m1/s1
4.3 InChIKey
SJNODSMYYCYZTO-XDSPJLLDSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=CC=C1CCC(C2=CC(=CC=C2)C(CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)SCC6(CC6)CC(=O)O)O
4.5 Isomeric SMILES
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC(=CC=C2)[C@H](CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)SCC6(CC6)CC(=O)O)O
