Bisucaberin - ≥95% , CAS No.112972-60-8

CAS: 112972-60-8 Cat. No.: B1343572 PubChem CID: 133971

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O
• IUPAC Name: 1,12-dihydroxy-1,6,12,17-tetrazacyclodocosane-2,5,13,16-tetrone
• InChIKey: GTADQMQBQBOJIO-UHFFFAOYSA-N
• INCHI: 1S/C18H32N4O6/c23-15-7-10-18(26)22(28)14-6-2-4-12-20-16(24)8-9-17(25)21(27)13-5-1-3-11-19-15/h27-28H,1-14H2,(H,19,23)(H,20,24)
• Isomeric SMILES: C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O
• Alternate CAS: 112972-60-8
• PubChem CID: 133971
• NSC Number: 619796
• MeSH Entry Terms: 1,12-dihydroxy-1,6,12,17-tetraazacyclodocosane-2,5,13,16-tetrone;bisucaberin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Macrolactams

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Macrolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolactams
• Alternative Parents: Secondary carboxylic acid amides Lactams Hydroxamic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Macrolactam - Carboxamide group - Hydroxamic acid - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
• External Descriptors: a hydroxamate siderophore

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

• Molecular Weight: 400.500 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 400.232 Da
• Monoisotopic Mass: 400.232 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 482.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1