Synonyms

1-[(4R,5R)-4,5-Dihydroxy-N2-(1-oxohexadecyl)-L-ornithine]-4-[(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonine]pneumocandin A0 | (2α,3β,4β)-(4R,5R)-4,5-Dihydroxy-N2-(1-oxohexadecyl)-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

application：

FR 901379 is an impurity of Micafungin (M342350), a lipopeptide compound that acts as an antifungal agent with activity against Aspergillus and Candida species.

Specifications

Sinónimos

1-[(4R, 5R)-4, 5-Dihydroxy-N2-(1-oxohexadecyl)-L-ornithine]-4-[(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonine]pneumocandin A0 | (2α, 3β, 4β)-(4R, 5R)-4, 5-Dihydroxy-N2-(1-oxohexadecyl)-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Pubchem Sid: 504765027
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765027
• Sonrisas canónicas: CCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)C(CC(=O)N)O)C)O)O)O
• IUPAC Name: [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
• InChIKey: KAPLTEIQCKDUAT-UYCSHIFKSA-N
• INCHI: 1S/C51H82N8O21S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-30-22-34(64)47(72)57-49(74)41-42(67)26(2)24-59(41)51(76)39(33(63)23-36(52)65)55-48(73)40(44(69)43(68)28-18-19-32(62)35(20-28)80-81(77,78)79)56-46(71)31-21-29(61)25-58(31)50(75)38(27(3)60)54-45(30)70/h18-20,26-27,29-31,33-34,38-44,47,60-64,67-69,72H,4-17,21-25H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)(H,77,78,79)/t26-,27+,29+,30-,31-,33+,34+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1
• Isómeros SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O
• Peso molecular: 1175.3
• Reaxy-Rn: 7164953
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7164953&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Cyclic peptides Macrolactams N-acyl-alpha amino acids and derivatives Phenylsulfates Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Sulfuric acid monoesters N-acyl amines Pyrrolidines Tertiary carboxylic acid amides Secondary carboxylic acid amides Secondary alcohols Lactams Primary carboxylic acid amides Alkanolamines Azacyclic compounds Polyols Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Macrolactam - N-acyl-alpha amino acid or derivatives - Phenylsulfate - Alpha-amino acid or derivatives - Arylsulfate - Phenoxy compound - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Sulfuric acid monoester - Sulfate-ester - Sulfuric acid ester - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Organic sulfuric acid or derivatives - Secondary alcohol - Primary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Lactam - Polyol - Organoheterocyclic compound - Azacycle - Alkanolamine - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organonitrogen compound - Aromatic alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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

Propiedades químicas y físicas

• Solubilidad: DMSO (Slightly), Methanol (Slightly)
• Sensibilidad: Hygroscopic
• Punto de fusión (°C): >222°C
• Peso molecular: 1175.300 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 16
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 24
• Exact Mass: 1174.53 Da
• Monoisotopic Mass: 1174.53 Da
• Topological Polar Surface Area: 483.000 Ų
• Heavy Atom Count: 81
• Formal Charge: 0
• Complexity: 2230.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• 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

Referencias

1. Xuejian Jiang, Hongjun Shu, Shuting Feng, Pinmei Wang, Zhizhen Zhang, Nan Wang.  (2024)  A Hadal Streptomyces-Derived Echinocandin Acylase Discovered through the Prioritization of Protein Families.  Marine Drugs,  22  (5): (212).  [PMID:38786603] [10.3390/md22050212]