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Chlorin e6 trisodium

CAT: 0013-GTR19342807-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19342807-02Size:50 mg
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Description
Chlorin e6 trisodium (Ce6 trisodium) is a water-soluble derivative of chlorophyll and belongs to the chlorin photosensitizers with an absorption wavelength range of 600–670 nm. Upon photoexcitation, Chlorin e6 trisodium can produce characteristic red fluorescence for real-time observation of tumor boundaries and disease progression. Chlorin e6 trisodium can be used in photodynamic therapy (PDT) -related research and fluorescence diagnosis research of malignant tumors such as bladder cancer and related neoplastic lesions.
CAS Number
72984-36-2
Molecular Weight
662.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Chlorin e6 trisodium

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CAS Number72984-36-2
PubChem CID72549118
IUPAC Nametrisodium;(17S,18S)-18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
Molecular FormulaC34H33N4Na3O6
Molecular Weight662.6
Topological Polar Surface Area178
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count47
Formal Charge0
Complexity1070
SMILES
CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)[O-])CC(=O)[O-])CCC(=O)[O-])C)C)C=C)C.[Na+].[Na+].[Na+]
InChI
InChI=1S/C34H36N4O6.3Na/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;;;/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44);;;/q;3*+1/p-3/t17-,21-;;;/m0.../s1
InChIKey
GLYNRUZZTONMKD-HDCLIJNVSA-K
Chemical Structure
2D Structure
2D structure of Chlorin e6 trisodium
CAS: 72984-36-2
CID: 72549118
Formula: C34H33N4Na3O6
MW: 662.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight662.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass662.20931763
Monoisotopic Mass662.20931763
Topological Polar Surface Area178 Ų
Heavy Atom Count47
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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