Purpurin 18 - ≥95% , CAS No.25465-77-4

CAS: 25465-77-4 Cat. No.: P345110 Molecular Weight: 564.64 PubChem CID: 161493

GRADE & PURITY ≥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

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

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

Specifications & Purity

≥95%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ACTIVATOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 564.64

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20D1.64 (Predicted)
• Boil Point(°C): ~1046.1° C at 760 mmHg (Predicted)
• Molecular Weight: 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