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CAT: 0926-FP47180-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
816-94-4
Synonyms
1,2-Distearoyl-sn-glycero-3-phosphocholine; L-α-Phosphatidylcholine distearoyl
MDL Number
MFCD00036905
Smiles
CCCCCCCCCCCCCCCCCC (=O) OCC (COP (=O) ([O-]) OCC[N+] (C) (C) C) OC (=O) CCCCCCCCCCCCCCCCC
Molecular Formula
C44H88NO8P
Molecular Weight
790.15 g/mol
Controlled
No

Chemical Information

1,2-Distearoyl-sn-glycero-3-phosphocholine

1,2-distearoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:0 in which both phosphatidyl acyl groups are specified as stearoyl (octadecanoyl). It is functionally related to an octadecanoic acid.

CAS Number816-94-4
PubChem CID94190
IUPAC Name[(2R)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC44H88NO8P
Molecular Weight790.1
XLogP15.6
Topological Polar Surface Area111
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count44
Heavy Atom Count54
Formal Charge0
Complexity888
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1
InChIKey
NRJAVPSFFCBXDT-HUESYALOSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Distearoyl-sn-glycero-3-phosphocholine
CAS: 816-94-4
CID: 94190
Formula: C44H88NO8P
MW: 790.1
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight790.1
XLogP315.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count44
Exact Mass789.62475576
Monoisotopic Mass789.62475576
Topological Polar Surface Area111 Ų
Heavy Atom Count54
Formal Charge0
Complexity888
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