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MDL-43291

CAT: 0013-GTR19208343-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208343-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MDL-43291
CAS Number
129357-91-1
Smiles
S (CC (O) =O) [C@H]/1[C@]2 ([C@] (CC\C1=C\CCCCCCCCCCCCC) (CCC (=O) O2) [H]) [H]
Molecular Formula
C25H42O4S
Molecular Weight
438.66
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Mdl 43291

leukotriene receptor antagonist; structure in first source

CAS Number129357-91-1
PubChem CID14430182
IUPAC Name2-[[(4aR,7E,8R,8aR)-2-oxo-7-tetradecylidene-4,4a,5,6,8,8a-hexahydro-3H-chromen-8-yl]sulfanyl]acetic acid
Molecular FormulaC25H42O4S
Molecular Weight438.7
XLogP8.1
Topological Polar Surface Area88.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count15
Heavy Atom Count30
Formal Charge0
Complexity545
SMILES
CCCCCCCCCCCCC/C=C/1\CC[C@@H]2CCC(=O)O[C@H]2[C@@H]1SCC(=O)O
InChI
InChI=1S/C25H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-16-15-20-17-18-23(28)29-24(20)25(21)30-19-22(26)27/h14,20,24-25H,2-13,15-19H2,1H3,(H,26,27)/b21-14+/t20-,24-,25-/m1/s1
InChIKey
GKTHCWOVKAXGOW-HTJMSZESSA-N
Chemical Structure
2D Structure
2D structure of Mdl 43291
CAS: 129357-91-1
CID: 14430182
Formula: C25H42O4S
MW: 438.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.7
XLogP38.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count15
Exact Mass438.28038099
Monoisotopic Mass438.28038099
Topological Polar Surface Area88.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity545
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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