Polymyxin B - Moligand™, ≥90% , CAS No.1404-26-8

CAS: 1404-26-8 Cat. No.: N1267802 EC Number: 215-768-4

GRADE & PURITY Moligand™, ≥90%

Synonyms

Polymyxin B base

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Polymyxin B base

Specifications & Purity

Moligand™, ≥90%

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O
• IUPAC Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
• InChIKey: WQVJHHACXVLGBL-BPJDFBQWSA-N
• INCHI: 1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32?,33-,34-,36+,37+,38-,39+,40+,41+,42+,43-,45+,46+/m1/s1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Cyclic peptides
• Alternative Parents: Benzene and substituted derivatives Cyclic carboximidic acids Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Polyols Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cyclic alpha peptide - Monocyclic benzene moiety - Benzenoid - Cyclic carboximidic acid - Secondary alcohol - Carboximidic acid - Carboximidic acid derivative - Polyol - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Primary amine - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 1203.500 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 18
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 29
• Exact Mass: 1202.75 Da
• Monoisotopic Mass: 1202.75 Da
• Topological Polar Surface Area: 491.000 Ų
• Heavy Atom Count: 85
• Formal Charge: 0
• Complexity: 2150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Jingxuan Han, Yan Zhang, Zhenfei Chen, Ao Zhang, Xuerong Shi.  (2023)  Synergistic effect of nitrogen and sulfur co-doped holey graphene for sensitive fenitrothion detection supported by DFT study.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.109218]

2. Ye Shu, Tong Chen, Tao Liu, Hechen Xu, Jinjin He, Zhihui Cai, Wanning Zhu, Zihan Zhao, Jun Jiang.  (2023)  Preparation and characterization of mixed-mode hydrophilic stationary phase based on triple hydrophilic functionalized moieties and its application to traditional Chinese herbal compound.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.108863]