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Dihydro montelukast

CAT: 0926-SFA14767-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-SFA14767-01Size:1 mg
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CAS Number
142147-67-9
Smiles
CC (C) (C1=CC=CC=C1CCC (C2=CC=CC (=C2) CCC3=NC4=C (C=CC (=C4) Cl) C=C3) SCC5 (CC5) CC (=O) O) O
Molecular Formula
C35H38ClNO3S
Molecular Weight
588.2 g/mol
Controlled
No

Chemical Information

Dihydro montelukast
CAS Number142147-67-9
PubChem CID16758208
IUPAC Name2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
Molecular FormulaC35H38ClNO3S
Molecular Weight588.2
XLogP7.7
Topological Polar Surface Area95.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Heavy Atom Count41
Formal Charge0
Complexity849
SMILES
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)CCC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
InChI
InChI=1S/C35H38ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-9,11-12,14,16,20-21,32,40H,10,13,15,17-19,22-23H2,1-2H3,(H,38,39)/t32-/m1/s1
InChIKey
QYOIIAUGMZLCEO-JGCGQSQUSA-N
Chemical Structure
2D Structure
2D structure of Dihydro montelukast
CAS: 142147-67-9
CID: 16758208
Formula: C35H38ClNO3S
MW: 588.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight588.2
XLogP37.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Exact Mass587.2260929
Monoisotopic Mass587.2260929
Topological Polar Surface Area95.7 Ų
Heavy Atom Count41
Formal Charge0
Complexity849
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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