| CAS Number | 190078-45-6 |
| Catalog Number | AG002EBB(AGN-PC-0QJFSJ) |
| Chemical Name | Cyclopropaneacetic acid, 1-[[[(1S)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, sodium salt (1:1) |
| IUPAC Name | sodium;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate |
| InChI | InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m0./s1 |
| InChI Key | LBFBRXGCXUHRJY-YBGTYPRZSA-M |
| MDL Number | MFCD18252427 |
| Molecular Formula | C35H35ClNNaO3S |
| Molecular Weight | 608.1651 |
| SMILES | [Na+].CC(C)(O)c1ccccc1CC[C@H](SCC2(CC(=O)[O-])CC2)c3cccc(C=Cc4ccc5ccc(Cl)cc5n4)c3 |
| Synonyms | ent-Montelukast Sodium Salt,
190078-45-6,
HMS3650A12,
Montelukast S-Enantiomer Sodium Salt,
AKOS025394485,
RT-012472,
J-012275,
L 768232,
1-[[[(1S)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic Acid Sodium Salt,
Cyclopropaneacetic acid, 1-[[[(1S)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, sodium salt (1:1),
MONTELUKAST SODIUM,
151767-02-1,
|
| Complexity | 898 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 607.192g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 608.169g/mol |
| Monoisotopic Mass | 607.192g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 98.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number