Pneumocandin B0 - ≥96% , CAS No.135575-42-7

CAS: 135575-42-7 Cat. No.: P302472 Summenformel: C₅₀H₈₀N₈O₁₇ Molekulargewicht: 1065.23 EG-Nummer: 629-746-0 PubChem CID: 5742645

GRADE & PURITY ≥96%

Synonyms

L-688786 | (2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-[2-Carbamoyl-1(R)-hydroxyethyl]-23-[1(S),2(S)-dihydroxy-2-(4-hydroxyphenyl)ethyl]-9-(10,12-Dimethyltetradecanamido)-2,11,12,15-tetrahydroxy-6-[1(R)-hydroxyethyl]perhydrodipyrrolo[2,1-c:2',1'-l][1,4,7,

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Übersicht

Pneumocandin B0(L-688786), ein wichtiges Zwischenprodukt bei der Synthese des Antimykotikums Cancidas, hat zur Identifizierung mehrerer Materialien mit Potenzial für eine verbesserte Leistung geführt.

Specifications

Synonyme

L-688786 | (2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-[2-Carbamoyl-1(R)-hydroxyethyl]-23-[1(S),2(S)-dihydroxy-2-(4-hydroxyphenyl)ethyl]-9-(10,12-Dimethyltetradecanamido)-2,11,12,15-tetrahydroxy-6-[1(R)-hydroxyethyl]perhydrodipyrrolo[2,1-c:2',1'-l][1,4,7,

Spezifikationen & Reinheit

≥96%

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Reinheit

≥96%

Namen und Kennungen

• Pubchem Sid: 504763962
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763962
• Kanonisches Lächeln: CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=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)O)O)C(CC(=O)N)O)O)O)O
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• InChIKey: DQXPFAADCTZLNL-ZESADUFFSA-N
• INCHI: 1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25?,26?,27-,30-,31+,32+,33+,34-,35-,38+,39+,40+,41+,42+,43+,46-/m1/s1
• Isomere SMILES: CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=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)O)O)[C@@H](CC(=O)N)O)O)O)O
• PubChem CID: 5742645
• Molekulargewicht: 1065.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Peptides
          • Ebene6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives N-acyl amines Pyrrolidines Tertiary carboxylic acid amides Secondary alcohols Lactams Secondary carboxylic acid amides 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 - N-acyl-alpha amino acid or derivatives - Macrolactam - Alpha-amino acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - N-acyl-amine - Fatty amide - Benzenoid - Fatty acyl - Tertiary carboxylic acid amide - Pyrrolidine - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Primary carboxylic acid amide - Lactam - Alkanolamine - Azacycle - Organoheterocyclic compound - Polyol - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

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CaFKS1 Beta-1,3-glucan synthase (151 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Heat Sensitive
• Molekulargewicht: 1065.200 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 15
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 20
• Exact Mass: 1064.56 Da
• Monoisotopic Mass: 1064.56 Da
• Topological Polar Surface Area: 411.000 Ų
• Heavy Atom Count: 75
• Formal Charge: 0
• Complexity: 1930.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1