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U 19052

CAT: 0931-T71411-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T71411-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
112682-32-3
Target
Others
Related Pathways
Others
Bioactivity
U 19052 is a Leukotriene D4 antagonist.
Smiles
C(S[C@H](/C=C\CC1=CC=C(CCCCCCC)C=C1)[C@H](CCCC(O)=O)O)C2=C(OC)C=C(C(O)=O)C=C2
Molecular Formula
C31H42O6S
Molecular Weight
542.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

U 19052

structure in first source; leukotriene D4 antagonist

CAS Number112682-32-3
PubChem CID6443902
IUPAC Name4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
Molecular FormulaC31H42O6S
Molecular Weight542.7
XLogP7.4
Topological Polar Surface Area129
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count19
Heavy Atom Count38
Formal Charge0
Complexity690
SMILES
CCCCCCCC1=CC=C(C=C1)C/C=C\[C@H]([C@H](CCCC(=O)O)O)SCC2=C(C=C(C=C2)C(=O)O)OC
InChI
InChI=1S/C31H42O6S/c1-3-4-5-6-7-10-23-15-17-24(18-16-23)11-8-13-29(27(32)12-9-14-30(33)34)38-22-26-20-19-25(31(35)36)21-28(26)37-2/h8,13,15-21,27,29,32H,3-7,9-12,14,22H2,1-2H3,(H,33,34)(H,35,36)/b13-8-/t27-,29+/m0/s1
InChIKey
FDJAQZAHMLOHQY-CPEABZCDSA-N
Chemical Structure
2D Structure
2D structure of U 19052
CAS: 112682-32-3
CID: 6443902
Formula: C31H42O6S
MW: 542.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.7
XLogP37.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count19
Exact Mass542.27021023
Monoisotopic Mass542.27021023
Topological Polar Surface Area129 Ų
Heavy Atom Count38
Formal Charge0
Complexity690
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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