CID 197389 , CAS No.138626-63-8

CAS: 138626-63-8 Cat. No.: C1264383 Formula: C₄₈H₇₇N₇O₁₅ Peso molecolare: 992.2

Storage

Room temperature

Shipped In

Normal

Specifiche

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

Sorrisi canonici

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)

Peso molecolare

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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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