188717-17-1
MONTELUKAST ACYL-BETA-D-GLUCURONIDE
NameMONTELUKAST ACYL-BETA-D-GLUCURONIDE
1Identification
【Name】
MONTELUKAST ACYL-BETA-D-GLUCURONIDE
【CAS】
【MDL】
MFCD09841061
【English Synonyms】
【Formula】
C41 H44 Cl N O9 S
【MolWeight】
762.316
【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
【InChIKey】
InChIKey=SXJRVQZUUOADNS-IIHPLMAZSA-N
【SMILES】
CC(C)(c1ccccc1CC[C@H](c2cccc(c2)/C=C/c3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O
【MOL File】
MONTELUKAST ACYL-BET….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:5
H bond acceptor:10
XLogP3:6.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
MONTELUKAST ACYL-BETA-D-GLUCURONIDE.cml