Beauveriolide I , CAS No.154491-55-1

CAS: 154491-55-1 Cat. No.: B1247683 PubChem CID: 9913349

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCCC(C)C1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)C)CC2=CC=CC=C2
• IUPAC Name: (3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
• InChIKey: ZKSLFHXTWGEITF-JIORRVSTSA-N
• INCHI: 1S/C27H41N3O5/c1-6-7-11-18(4)23-16-24(31)29-21(15-20-12-9-8-10-13-20)26(33)28-19(5)25(32)30-22(14-17(2)3)27(34)35-23/h8-10,12-13,17-19,21-23H,6-7,11,14-16H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)/t18-,19-,21-,22+,23-/m0/s1
• Isomeric SMILES: CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)CC(C)C)C)CC2=CC=CC=C2
• PubChem CID: 9913349
• MeSH Entry Terms: (3R,6S,9S,13R)-9-benzyl-13-hexyl-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone;(3R,6S,9S,13S)-9-benzyl-13-((2S)-hexan-2-yl)-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone;(3R,6S,9S,13S)-9-be

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 Benzene and substituted derivatives Secondary carboxylic acid amides Carboxylic acid esters Lactams Lactones Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cyclic depsipeptide - Macrolide lactam - Alpha-amino acid ester - Macrolactam - Macrolide - Alpha-amino acid or derivatives - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Carboxylic acid ester - Lactam - Lactone - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic 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: 487.600 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 487.305 Da
• Monoisotopic Mass: 487.305 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 720.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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