Chlorin e4 - ≥95% , CAS No.550-52-7

CAS: 550-52-7 Cat. No.: C332689 Summenformel: C₃₃H₃₆N₄O₄ Molekulargewicht: 552.66 PubChem CID: 25060996

GRADE & PURITY ≥95%

Synonyms

(17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-17,18-dihydroporphyrin-2-carboxylic acid

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Chlorin e4 is a porphyrin based natural product and fine chemical that possesses photophysical properties while cytoprotective in mammalian cells. This compound is found in chlorophyllin extracts, and may add to its chemoprevention properties, and have high membrane affinity compared to porphyrins.

Specifications

Synonyme

(17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-17,18-dihydroporphyrin-2-carboxylic acid

Spezifikationen & Reinheit

≥95%

Storage

Protected from light,Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)C)CCC(=O)O)C)C)C=C)C

IUPAC Name

(17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

InChIKey

AKQWLZLQQVVKCI-JTSKRJEESA-N

INCHI

1S/C33H36N4O4/c1-8-20-15(3)23-12-25-17(5)22(10-11-29(38)39)31(36-25)19(7)32-30(33(40)41)18(6)26(37-32)14-28-21(9-2)16(4)24(35-28)13-27(20)34-23/h8,12-14,17,22,34-35H,1,9-11H2,2-7H3,(H,38,39)(H,40,41)/t17-,22-/m0/s1

Isomere 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)C)CCC(=O)O)C)C)C=C)C

PubChem CID

25060996

Molekulargewicht

552.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Tetrapyrroles and derivatives
      • Subclass Chlorins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Tetrapyrroles and derivatives
• Subclass: Chlorins
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorins
• Alternative Parents: Pyrrole carboxylic acids Substituted pyrroles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chlorin - Pyrrole-3-carboxylic acid - Pyrrole-3-carboxylic acid or derivatives - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light sensitive
• Molekulargewicht: 552.700 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 552.274 Da
• Monoisotopic Mass: 552.274 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 977.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1