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DOPE-DOTA (Gd) (ammonium)

CAT: 0804-HY-N15866Size: 1 EachDry Ice: NoHazardous: No
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Description
DOPE-DOTA (Gd) ammonium is a lipid in which DOPE is attached to a gadolinium complex via the DOTA chelating agent. DOPE-DOTA (Gd) ammonium is a key contrast agent in magnetic resonance imaging (MRI) .
CAS Number
3077081-49-0
UNSPSC
12352005
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Others
Smiles
O=[P](OC[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(O)OCCNC1=[O][Gd+3]234([O-]C5=O)([O-]C6=O)([O-]C7=O)[N]8(C1)CC[N]2(C6)CC[N]3(C5)CC[N]4(C7)CC8.N
Molecular Formula
C57H104GdN6O15P
Molecular Weight
1301.69
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

azanium;2-[4-[2-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CAS Number3077081-49-0
PubChem CID178203615
IUPAC Nameazanium;2-[4-[2-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
Molecular FormulaC57H104GdN6O15P
Molecular Weight1301.7
Topological Polar Surface Area275
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count19
Rotatable Bond Count42
Heavy Atom Count80
Formal Charge0
Complexity1670
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC.[NH4+].[Gd+3]
InChI
InChI=1S/C57H104N5O15P.Gd.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-56(70)74-49-51(77-57(71)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-76-78(72,73)75-44-35-58-52(63)45-59-36-38-60(46-53(64)65)40-42-62(48-55(68)69)43-41-61(39-37-59)47-54(66)67;;/h17-20,51H,3-16,21-50H2,1-2H3,(H,58,63)(H,64,65)(H,66,67)(H,68,69)(H,72,73);;1H3/q;+3;/p-3/b19-17-,20-18-;;/t51-;;/m1../s1
InChIKey
NZCOZFFVEWEZMN-NFESXEJCSA-K
Chemical Structure
2D Structure
2D structure of azanium;2-[4-[2-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CAS: 3077081-49-0
CID: 178203615
Formula: C57H104GdN6O15P
MW: 1301.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1301.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count19
Rotatable Bond Count42
Exact Mass1301.65384
Monoisotopic Mass1301.65384
Topological Polar Surface Area275 Ų
Heavy Atom Count80
Formal Charge0
Complexity1670
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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