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Glycerol derivative 1

CAT: 0804-HY-U00378Size: 1 EachDry Ice: NoHazardous: No
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Description
Glycerol derivative 1 is a Glycerol derivative extracted from patent EP 672415 A1, compound (1) .
CAS Number
128400-55-5
UNSPSC
12352005
Target
Drug Derivative
Type
Reference compound
Related Pathways
Others
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/Pyridinium,_1-ethyl-2-[[_2-methoxybenzoyl_[[2-methoxy-3-[[[4-[[_octadecylamino_carbonyl]oxy]-1-piperidinyl]carbonyl]oxy]propoxy]carbonyl]amino]methyl]-,_chloride.html
Solubility
10 mM in DMSO
Smiles
O=C(N(CC1=CC=CC=[N+]1CC)C(C2=CC=CC=C2OC)=O)OCC(OC)COC(N3CCC(OC(NCCCCCCCCCCCCCCCCCC)=O)CC3)=O.[Cl-]
Molecular Formula
C46H73ClN4O9
Molecular Weight
861.55
References & Citations
[1]Takada, Yasutsugu Kastorm Rakuh. Organopathy preventing, curing or ameliorating agent. EP672415 A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Glycerol derivative 1
CAS Number128400-55-5
PubChem CID9919108
IUPAC Name[3-[(1-ethylpyridin-1-ium-2-yl)methyl-(2-methoxybenzoyl)carbamoyl]oxy-2-methoxypropyl] 4-(octadecylcarbamoyloxy)piperidine-1-carboxylate chloride
Molecular FormulaC46H73ClN4O9
Molecular Weight861.5
Topological Polar Surface Area137
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count31
Heavy Atom Count60
Formal Charge0
Complexity1150
SMILES
CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(CC1)C(=O)OCC(COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C3=CC=CC=C3OC)OC.[Cl-]
InChI
InChI=1S/C46H72N4O9.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-47-44(52)59-39-29-33-49(34-30-39)45(53)57-36-40(55-3)37-58-46(54)50(35-38-26-23-25-32-48(38)6-2)43(51)41-27-21-22-28-42(41)56-4;/h21-23,25-28,32,39-40H,5-20,24,29-31,33-37H2,1-4H3;1H
InChIKey
IXRMFSBOHHRXSS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Glycerol derivative 1
CAS: 128400-55-5
CID: 9919108
Formula: C46H73ClN4O9
MW: 861.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight861.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count31
Exact Mass860.5066076
Monoisotopic Mass860.5066076
Topological Polar Surface Area137 Ų
Heavy Atom Count60
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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