CID 197389 , CAS No.138626-63-8

CAS: 138626-63-8 Cat. No.: C1264383 Formule: C₄₈H₇₇N₇O₁₅ Poids moléculaire: 992.2

Storage

Room temperature

Shipped In

Normal

Spécifications

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

CCC(C)CCCCCCCCCCC(=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(CC4=CC=C(C=C4)O)O)CO)C)O)O)O

IUPAC Name

12-methyl-N-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]tetradecanamide

InChIKey

GWBOEEVOSDBARW-UHFFFAOYSA-N

INCHI

1S/C48H77N7O15/c1-5-26(2)14-12-10-8-6-7-9-11-13-15-37(62)49-32-22-36(61)44(66)53-46(68)40-41(63)27(3)23-55(40)47(69)33(25-56)50-45(67)39(35(60)20-29-16-18-30(58)19-17-29)52-43(65)34-21-31(59)24-54(34)48(70)38(28(4)57)51-42(32)64/h16-19,26-28,31-36,38-41,44,56-61,63,66H,5-15,20-25H2,1-4H3,(H,49,62)(H,50,67)(H,51,64)(H,52,65)(H,53,68)

Poids moléculaire

992.2

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 N-acyl-alpha amino acids and derivatives Macrolactams 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives N-acyl amines Tertiary carboxylic acid amides Pyrrolidines Secondary carboxylic acid amides Secondary alcohols Lactams Alkanolamines Azacyclic compounds Polyols Carbonyl compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Benzenoid - Fatty acyl - Pyrrolidine - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Lactam - Azacycle - Polyol - Organoheterocyclic compound - Alkanolamine - Primary alcohol - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 992.200 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 18
• Exact Mass: 991.548 Da
• Monoisotopic Mass: 991.548 Da
• Topological Polar Surface Area: 348.000 Ų
• Heavy Atom Count: 70
• Formal Charge: 0
• Complexity: 1740.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 14
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1