| CAS Number | 1187586-61-3 |
| Catalog Number | AG008VWB(AGN-PC-0WP14Q) |
| Chemical Name | (R,R)-Montelukast Bis-sulfide (>85%) |
| 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 |
| 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 |
| InChI Key | SJNODSMYYCYZTO-XDSPJLLDSA-N |
| MDL Number | MFCD00039299 |
| Molecular Formula | C41H46ClNO5S2 |
| Molecular Weight | 732.3906 |
| SMILES | CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(c3)[C@@H](Cc4ccc5ccc(Cl)cc5n4)SCC6(CC(=O)O)CC6 |
| Synonyms | 1187586-61-3,
Montelukast Bis-sulfide (Mixture of Diastereomers),
SCHEMBL10054298,
DTXSID30657925,
ZINC72132261,
FT-0672505,
{1-[({(1R)-1-{3-[(1S)-1-({[1-(Carboxymethyl)cyclopropyl]methyl}sulfanyl)-2-(7-chloroquinolin-2-yl)ethyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid,
1-[[[(1R)-1-[3-[(1R)-1-[[[1-(Carboxymethyl)cyclopropyl]methyl]thio]-2-(7-chloro-2-quinolinyl)ethyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic Acid,
Montelukast EP impurity E,
SJNODSMYYCYZTO-XDSPJLLDSA-N,
1187586-58-8,
|
| Complexity | 1150 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 731.251g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 50 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 732.391g/mol |
| Monoisotopic Mass | 731.251g/mol |
| Rotatable Bond Count | 18 |
| Topological Polar Surface Area | 158A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number