| CAS Number | 855473-51-7 |
| Catalog Number | AG00G522(AGN-PC-0V151M) |
| Chemical Name | Methyl 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetate |
| IUPAC Name | methyl 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate |
| InChI | InChI=1S/C36H38ClNO3S/c1-35(2,40)31-10-5-4-8-26(31)14-18-33(42-24-36(19-20-36)23-34(39)41-3)28-9-6-7-25(21-28)11-16-30-17-13-27-12-15-29(37)22-32(27)38-30/h4-13,15-17,21-22,33,40H,14,18-20,23-24H2,1-3H3/b16-11+/t33-/m1/s1 |
| InChI Key | MAWSFAVEWJQZKH-ISYDNLPHSA-N |
| MDL Number | MFCD29079110 |
| Molecular Formula | C36H38ClNO3S |
| Molecular Weight | 600.2098 |
| SMILES | COC(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1 |
| Synonyms | Montelukast methyl ester,
855473-51-7,
SCHEMBL1132515,
SCHEMBL1133068,
methyl 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate,
CID11592444,
CID 11592444,
|
| Complexity | 906 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 599.226g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 600.214g/mol |
| Monoisotopic Mass | 599.226g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 84.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 8.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number