Destruxin A , CAS No.6686-70-0

CAS: 6686-70-0 Cat. No.: D994605 EC Number: 636-280-1 PubChem CID: 122810

Storage

Desiccated,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Storage

Desiccated, Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC=C)C)C)C(C)C)C
• IUPAC Name: 16-butan-2-yl-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• InChIKey: XIYSEKITPHTMJT-UHFFFAOYSA-N
• INCHI: 1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37)
• Isomeric SMILES: CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC=C)C)C)C(C)C)C
• Alternate CAS: 6686-70-0
• PubChem CID: 122810
• NSC Number: 361126
• MeSH Entry Terms: destruxin A;destruxin DA

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Depsipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Depsipeptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclic depsipeptides
• Alternative Parents: Macrolide lactams Macrolides and analogues Macrolactams Alpha amino acids and derivatives Tertiary carboxylic acid amides Pyrrolidines Secondary carboxylic acid amides Carboxylic acid esters Lactones Lactams Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cyclic depsipeptide - Macrolide lactam - Macrolactam - Macrolide - Alpha-amino acid or derivatives - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Carboxylic acid ester - Lactam - Lactone - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
• 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

• Molecular Weight: 577.700 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 577.348 Da
• Monoisotopic Mass: 577.348 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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