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Motexafin Gadolinium

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Chemistry

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Also known as: Motexafin gadolinium, Xcytrin, Gadolinium texaphyrin, 246252-06-2, 156436-89-4, Pci-0120

Molecular Formula

C₅₂H₇₄GdN₅O₁₄-

Molecular Weight

1150.4 g/mol

InChI Key

AARXZCZYLAFQQU-UHFFFAOYSA-N

1 2D Structure

Motexafin Gadolinium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic 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

2.1.2 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;;;

2.1.3 InChI Key

AARXZCZYLAFQQU-UHFFFAOYSA-N

2.1.4 Canonical 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]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Gadolinium Texaphyrin

2. Gadolinium Texaphyrin Complex

3. Gd(iii) Texaphyrin

4. Motexafin Gadolinium

5. Pci-0120

6. Xcytrin

2.2.2 Depositor-Supplied Synonyms

1. Motexafin Gadolinium

2. Xcytrin

3. Gadolinium Texaphyrin

4. 246252-06-2

5. 156436-89-4

6. Pci-0120

7. Acetic 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

8. Api-gp 3; Gd-tex; Gadolinium Texaphyrin; Gd Texaphyrin; Pci 0120; Xcytrin

9. 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(3+);diacetate

10. Gadolinium Diacetate (1z,7z,12e,20e)-4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaen-27-ide

11. Gdt2b2

12. Mgd

13. Dtxsid4037083

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₅₂H₇₄GdN₅O₁₄-
Molecular Weight	1150.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	28
Exact Mass	1150.44734 g/mol
Monoisotopic Mass	1150.44734 g/mol
Topological Polar Surface Area	239 Å²
Heavy Atom Count	72
Formal Charge	-1
Complexity	2080
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

Contrast Media

Substances used to allow enhanced visualization of tissues. (See all compounds classified as Contrast Media.)

Photosensitizing Agents

Drugs that are pharmacologically inactive but when exposed to ultraviolet radiation or sunlight are converted to their active metabolite to produce a beneficial reaction affecting the diseased tissue. These compounds can be administered topically or systemically and have been used therapeutically to treat psoriasis and various types of neoplasms. (See all compounds classified as Photosensitizing Agents.)

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