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Motexafin gadolinium

CAT: 0013-GTR19193462Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19193462Size:25 mg
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Description
Motexafin gadolinium
CAS Number
246252-06-2
Smiles
CCC1=C2[N-]3[Gd+3]456 ([N] (c7c ([N]4=CC4=[N]5C (=CC3=C1CC) C (CCCO) =C4C) cc (c (c7) OCCOCCOCCOC) OCCOCCOCCOC) =CC1=[N]6C (=C2) C (CCCO) =C1C) ([O-]C (=O) C) [O-]C (=O) C |c:10,12,15,18,27,57,59,62,69, t:2, ^1:4,6,9,12,54|
Molecular Formula
C52H72GdN5O14
Molecular Weight
1148.42
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

GD-Tex

See also: Motexafin gadolinium anhydrous (annotation moved to).

CAS Number246252-06-2
PubChem CID12047567
IUPAC Nameacetic acid;3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26-tetraza-27-azanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol;gadolinium
Molecular FormulaC52H74GdN5O14-
Molecular Weight1150.4
Topological Polar Surface Area239
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count28
Heavy Atom Count72
Formal Charge-1
Complexity2080
SMILES
CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)O.CC(=O)O.[Gd]
InChI
InChI=1S/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;
InChIKey
AARXZCZYLAFQQU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of GD-Tex
CAS: 246252-06-2
CID: 12047567
Formula: C52H74GdN5O14-
MW: 1150.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1150.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count28
Exact Mass1150.44734
Monoisotopic Mass1150.44734
Topological Polar Surface Area239 Ų
Heavy Atom Count72
Formal Charge-1
Complexity2080
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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