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18:0 Carboxypentyl PC

CAT: 0013-GTR19268857-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19268857-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
18:0 Carboxypentyl PC is a functionalized lipid.
CAS Number
3077081-38-7
Smiles
[C@@H] (COP (OCC[N+] (CCCCCC (O) =O) (C) C) (=O) [O-]) (OC (CCCCCCCCCCCCCCCCC) =O) COC (CCCCCCCCCCCCCCCCC) =O
Molecular Formula
C49H96NO10P
Molecular Weight
890.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[5-carboxypentyl(dimethyl)azaniumyl]ethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CAS Number3077081-38-7
PubChem CID178203621
IUPAC Name2-[5-carboxypentyl(dimethyl)azaniumyl]ethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
Molecular FormulaC49H96NO10P
Molecular Weight890.3
XLogP16.2
Topological Polar Surface Area148
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count50
Heavy Atom Count61
Formal Charge0
Complexity1070
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)CCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C49H96NO10P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-48(53)57-44-46(45-59-61(55,56)58-43-42-50(3,4)41-37-33-34-38-47(51)52)60-49(54)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h46H,5-45H2,1-4H3,(H-,51,52,55,56)/t46-/m1/s1
InChIKey
DTVOGBHRVSPTCI-YACUFSJGSA-N
Chemical Structure
2D Structure
2D structure of 2-[5-carboxypentyl(dimethyl)azaniumyl]ethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CAS: 3077081-38-7
CID: 178203621
Formula: C49H96NO10P
MW: 890.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight890.3
XLogP316.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count50
Exact Mass889.67718526
Monoisotopic Mass889.67718526
Topological Polar Surface Area148 Ų
Heavy Atom Count61
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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