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

CAS: 135575-42-7 Cat. No.: P302472 Fórmula: C₅₀H₈₀N₈O₁₇ Peso molecular: 1065.23 Número CE: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Pneumocandin B0(L-688786), a key intermediate in the synthesis of the antifungal agent, Cancidas, has led to the identification of several materials with potential for improved performance.

Specifications

Sinónimos

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,

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥96%

Nomes e identificadores

Pubchem Sid

504763962

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763962

Sorrisos canónicos

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

SMILES isoméricas

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

Peso molecular

1065.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Descrição: 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

Alvos associados (não humanos)

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

Discover Target: CaFKS1

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Kluyveromyces marxianus (909 Activities)

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Candida albicans (78123 Activities)

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Candida parapsilosis (8521 Activities)

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Candida tropicalis (8381 Activities)

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Mus musculus (284745 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Heat Sensitive
• Peso molecular: 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