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113-O12B

CAT: 0013-GTR19232672-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232672-02Size:50 mg
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Description
113-O12B is an ionizable, bioreducible cationic lipidoid employed in the formulation of lipid nanoparticles (LNPs) for mRNA delivery. It is a research compound used in vitro and in vivo to study non-viral gene delivery, vaccine development, and therapeutic protein expression, leveraging its degradable disulfide bond for enhanced biocompatibility.
CAS Number
2803699-72-9
Field of Research
Metabolism Research
Smiles
N (CCN (CCN (CCC (OCCSSCCCCCCCC) =O) CCC (OCCSSCCCCCCCC) =O) C) (CCC (OCCSSCCCCCCCC) =O) CCC (OCCSSCCCCCCCC) =O
Molecular Formula
C57H111N3O8S8
Molecular Weight
1223.03
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tetrakis(2-(octyldisulfaneyl)ethyl) 3,3',3'',3'''-(((methylazanediyl)bis(ethane-2,1-diyl))bis(azanetriyl))tetrapropionate
CAS Number2803699-72-9
PubChem CID164608509
IUPAC Name2-(octyldisulfanyl)ethyl 3-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
Molecular FormulaC57H111N3O8S8
Molecular Weight1223.0
XLogP16
Topological Polar Surface Area317
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count19
Rotatable Bond Count66
Heavy Atom Count76
Formal Charge0
Complexity1110
SMILES
CCCCCCCCSSCCOC(=O)CCN(CCC(=O)OCCSSCCCCCCCC)CCN(C)CCN(CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC
InChI
InChI=1S/C57H111N3O8S8/c1-6-10-14-18-22-26-46-69-73-50-42-65-54(61)30-34-59(35-31-55(62)66-43-51-74-70-47-27-23-19-15-11-7-2)40-38-58(5)39-41-60(36-32-56(63)67-44-52-75-71-48-28-24-20-16-12-8-3)37-33-57(64)68-45-53-76-72-49-29-25-21-17-13-9-4/h6-53H2,1-5H3
InChIKey
YIMNDEVCHLNZOO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tetrakis(2-(octyldisulfaneyl)ethyl) 3,3',3'',3'''-(((methylazanediyl)bis(ethane-2,1-diyl))bis(azanetriyl))tetrapropionate
CAS: 2803699-72-9
CID: 164608509
Formula: C57H111N3O8S8
MW: 1223.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1223.0
XLogP316
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count19
Rotatable Bond Count66
Exact Mass1221.6136869
Monoisotopic Mass1221.6136869
Topological Polar Surface Area317 Ų
Heavy Atom Count76
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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