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25-Hydroxy Montelukast

CAT: 0024-sc-209398Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-209398Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
200804-28-0

Chemical Information

1-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(4-hydroxy-2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid
CAS Number200804-28-0
PubChem CID71587626
IUPAC Name2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
Molecular FormulaC35H36ClNO4S
Molecular Weight602.2
XLogP7.4
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count42
Formal Charge0
Complexity925
SMILES
CC(C)(C1=C(C=CC(=C1)O)CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
InChI
InChI=1S/C35H36ClNO4S/c1-34(2,41)30-20-29(38)14-9-24(30)10-15-32(42-22-35(16-17-35)21-33(39)40)26-5-3-4-23(18-26)6-12-28-13-8-25-7-11-27(36)19-31(25)37-28/h3-9,11-14,18-20,32,38,41H,10,15-17,21-22H2,1-2H3,(H,39,40)/b12-6+/t32-/m1/s1
InChIKey
OUCJSWWLSUSPOP-OZBDQGCQSA-N
Chemical Structure
2D Structure
2D structure of 1-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(4-hydroxy-2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid
CAS: 200804-28-0
CID: 71587626
Formula: C35H36ClNO4S
MW: 602.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.2
XLogP37.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass601.2053575
Monoisotopic Mass601.2053575
Topological Polar Surface Area116 Ų
Heavy Atom Count42
Formal Charge0
Complexity925
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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