Lila 18 - ≥95% , CAS No.25465-77-4

CAS: 25465-77-4 Cat. No.: P345110 Summenformel: C₃₃H₃₂N₄O₅ Molekulargewicht: 564.64 PubChem CID: 161493

QUALITÄT & REINHEIT ≥95%

Synonyms

Puppurin 18 | Purpurin18 | Purpurin-18 | (17S,18S)-18-(2-Carboxyethyl)-12-vinyl-7-ethyl-17,18-dihydro-3,8,13,17-tetramethyl-21H,23H-porphyrin-2,20-dicarboxylic acid 2,20-anhydride | SCHEMBL272202 | BCP10887 | RNKGDBZSPISIRN-JXFKEZNVSA-N | PP-18 | HY-12897

Storage

Vor Licht geschützt,Lagerung bei -20°C,Argon geladen

Shipped In

Eistruhe + Eispads

Spezifikationen

Synonyme

Puppurin 18 | Purpurin18 | Purpurin-18 | (17S,18S)-18-(2-Carboxyethyl)-12-vinyl-7-ethyl-17,18-dihydro-3,8,13,17-tetramethyl-21H,23H-porphyrin-2,20-dicarboxylic acid 2,20-anhydride | SCHEMBL272202 | BCP10887 | RNKGDBZSPISIRN-JXFKEZNVSA-N | PP-18 | HY-12897

Spezifikationen & Reinheit

≥95%

Storage

Vor Licht geschützt,Lagerung bei -20°C,Argon geladen

Verschickt in

Eistruhe + Eispads

Aktionsart

ACTIVATOR

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

528774529

Kanonisches Lächeln

CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=O)OC4=O)C)C

IUPAC Name

3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid

InChIKey

KUFHJWJISCAHNP-JXFKEZNVSA-N

INCHI

1S/C33H32N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(38)39)30(36-23)29-31-28(32(40)42-33(29)41)17(6)24(37-31)13-26-19(8-2)15(4)22(35-26)12-25(18)34-21/h7,11-13,16,20,36-37H,1,8-10H2,2-6H3,(H,38,39)/t16-,20-/m0/s1

Isomere SMILES

CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=O)OC4=O)C)C

PubChem CID

161493

Molekulargewicht

564.64

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: Pyranones and derivatives Substituted pyrroles Vinylogous amides Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chlorin - Pyranone - Substituted pyrrole - Pyran - Heteroaromatic compound - Vinylogous amide - Pyrrole - Lactone - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: n20D1.64 (Predicted)
• Siedepunkt (°C): ~1046.1° C at 760 mmHg (Predicted)
• Molekulargewicht: 564.600 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 564.237 Da
• Monoisotopic Mass: 564.237 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1080.000
• 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