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KY-556

CAT: 0013-GTR19203695-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203695-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
KY-556 is an orally bioavailable prodrug of disodium cromoglycate (DSCG), designed for research into allergic disease mechanisms. It facilitates the study of mast cell stabilization in both in vitro assays and in vivo models of allergic inflammation.
CAS Number
110816-78-9
Smiles
Cl.Cl.CCOC (=O) c1cc (=O) c2c (OCC (COc3cccc4oc (cc (=O) c34) C (=O) OCC) OC (=O) [C@@H] (N) CCCCN) cccc2o1
Molecular Formula
C33H37ClN2O12
Molecular Weight
689.11
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N 556

structure given in first source; prodrug for disodium cromoglycate

CAS Number110816-78-9
PubChem CID196638
IUPAC Nameethyl 5-[2-[(2S)-2,6-diaminohexanoyl]oxy-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate;dihydrochloride
Molecular FormulaC33H38Cl2N2O12
Molecular Weight725.6
Topological Polar Surface Area202
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count19
Heavy Atom Count49
Formal Charge0
Complexity1130
SMILES
CCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)OCC)OC(=O)[C@H](CCCCN)N.Cl.Cl
InChI
InChI=1S/C33H36N2O12.2ClH/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2;;/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3;2*1H/t20-;;/m0../s1
InChIKey
VZZTWOVKCVPTSM-FJSYBICCSA-N
Chemical Structure
2D Structure
2D structure of N 556
CAS: 110816-78-9
CID: 196638
Formula: C33H38Cl2N2O12
MW: 725.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight725.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count19
Exact Mass724.1801800
Monoisotopic Mass724.1801800
Topological Polar Surface Area202 Ų
Heavy Atom Count49
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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