Pyropheophorbide-a - Moligand™, ≥95% , CAS No.24533-72-0

CAS: 24533-72-0 Cat. No.: P342122 Formula: C₃₃H₃₄N₄O₃ Molecular Weight: 534.66 Beilstein Registry Number: 73087 EC Number: 858-748-6 PubChem CID: 161456

GRADE & PURITY Moligand™, ≥95%

Synonyms

SCHEMBL378992 | DTXSID901315902 | PpaPpa | Pyropheophorbide alpha | Pyropheophorbide a | C18064 | 3-[(3S,4S)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid | Pyropheophorbide-a | pyrophaeophorbide | F87241 | HY-128973 | AKOS04074

Storage

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

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL378992 | DTXSID901315902 | PpaPpa | Pyropheophorbide alpha | Pyropheophorbide a | C18064 | 3-[(3S,4S)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid | Pyropheophorbide-a | pyrophaeophorbide | F87241 | HY-128973 | AKOS04074

Specifications & Purity

Moligand™, ≥95%

Storage

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

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥95%

Names and Identifiers

Canonical Smiles

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

IUPAC Name

3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

InChIKey

FDKRLXBXYZKWRZ-UWJYYQICSA-N

INCHI

1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,36,38H,1,8-11H2,2-6H3,(H,39,40)/t17-,21-/m0/s1

Isomeric SMILES

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

PubChem CID

161456

Molecular Weight

534.66

Beilstein

73087

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrapyrroles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrapyrroles and derivatives
• Alternative Parents: Delta amino acids and derivatives Pyrrolidines Ketimines Amino acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Enols Enamines Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Tetrapyrrole skeleton - Delta amino acid or derivatives - Pyrrolidine - Amino acid - Ketimine - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Monocarboxylic acid or derivatives - Enol - Enamine - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Carbonyl group - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.
• 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

Chemical and Physical Properties

• Solubility: Soluble in concentrated HCl, DMF, pyridine, and ammoniacal methanol.
• Sensitivity: Light sensitive
• Refractive Index: n20D1.64 (Predicted)
• Boil Point(°C): ~1006.4° C at 760 mmHg (Predicted)
• Molecular Weight: 534.600 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 534.263 Da
• Monoisotopic Mass: 534.263 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 1660.000
• 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