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18:1 SM-d9

CAT: 0804-HY-146800S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-146800S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
18:1 SM-d9 is deuterium labeled 18:1 SM.
CAS Number
2260669-50-7
UNSPSC
12352211
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCC/C=C\CCCCCCCC(N[C@H]([C@H](O)/C=C/CCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)([O-])=O)=O
Molecular Formula
C41H72D9N2O6P
Molecular Weight
738.12
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-223.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

N-oleoyl(d9)-D-erythro-sphingosylphosphorylcholine
CAS Number2260669-50-7
PubChem CID164348227
IUPAC Name[(E,2S,3R)-3-hydroxy-2-[[(Z)-15,15,16,16,17,17,18,18,18-nonadeuteriooctadec-9-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC41H81N2O6P
Molecular Weight738.1
XLogP12.4
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count37
Heavy Atom Count50
Formal Charge0
Complexity867
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1/i1D3,6D2,8D2,10D2
InChIKey
NBEADXWAAWCCDG-QDQXMKQESA-N
Chemical Structure
2D Structure
2D structure of N-oleoyl(d9)-D-erythro-sphingosylphosphorylcholine
CAS: 2260669-50-7
CID: 164348227
Formula: C41H81N2O6P
MW: 738.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight738.1
XLogP312.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count37
Exact Mass737.63971602
Monoisotopic Mass737.63971602
Topological Polar Surface Area108 Ų
Heavy Atom Count50
Formal Charge0
Complexity867
Isotope Atom Count9
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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