Largazole , CAS No.1009815-87-5

CAS: 1009815-87-5 Cat. No.: L998561 Formula: C₂₉H₄₂N₄O₅S₃ Molecular Weight: 622.86 PubChem CID: 24757913

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCC(=O)SCCC=CC1CC(=O)NCC2=NC(=CS2)C3=NC(CS3)(C(=O)NC(C(=O)O1)C(C)C)C
• IUPAC Name: S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
• InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
• INCHI: 1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1
• Isomeric SMILES: CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCC2=NC(=CS2)C3=N[C@@](CS3)(C(=O)N[C@H](C(=O)O1)C(C)C)C
• PubChem CID: 24757913
• Molecular Weight: 622.86

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 Alpha amino acid esters Macrolactams Macrolides and analogues Fatty acyl thioesters Imidothiolactones Thiazolines Heteroaromatic compounds Thiazoles Secondary carboxylic acid amides Lactones Lactams Thioesters Carboxylic acid esters Carbothioic S-esters Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Azacyclic compounds Oxacyclic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cyclic depsipeptide - Macrolide lactam - Alpha-amino acid ester - Macrolactam - Macrolide - Alpha-amino acid or derivatives - Fatty acyl thioester - Imidothiolactone - Azole - Heteroaromatic compound - Thiazole - Meta-thiazoline - Thiocarboxylic acid ester - Secondary carboxylic acid amide - Carbothioic s-ester - Carboxamide group - Carboxylic acid ester - Lactam - Lactone - Propargyl-type 1,3-dipolar organic compound - Oxacycle - Sulfenyl compound - Thiocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Aromatic 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: 622.900 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 622.232 Da
• Monoisotopic Mass: 622.232 Da
• Topological Polar Surface Area: 206.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 991.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1