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Montelukast acyl-b-D-glucuronide , CAS No.188717-17-1
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Basic Description
Synonyms | (2S,3S,4S,5R,6S)-6-[2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid | YDA2Y2Q9BX | UNII-YDA2Y2Q9BX | Montelukast acyl-b-D |
Storage Temp | Store at -20°C |
Shipped In | Ice chest + Ice pads |
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Names and Identifiers
IUPAC Name | (2S,3S,4S,5R,6S)-6-[2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
INCHI | InChI=1S/C41H44ClNO9S/c1-40(2,50)30-9-4-3-7-25(30)13-17-32(27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(42)21-31(26)43-29)53-23-41(18-19-41)22-33(44)51-39-36(47)34(45)35(46)37(52-39)38(48)49/h3-12,14-16,20-21,32,34-37,39,45-47,50H,13,17-19,22-23H2,1-2H3,(H,48,49)/b15-10+/t32-,34+,35+,36-,37+,39-/m1/s1 |
InChi Key | SXJRVQZUUOADNS-IIHPLMAZSA-N |
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)OC6C(C(C(C(O6)C(=O)O)O)O)O)O |
Isomeric SMILES | CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O |
PubChem CID | 11061671 |
Molecular Weight | 762.31 |
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