Folipastatin , CAS No.139959-71-0

CAS: 139959-71-0 Cat. No.: F1012100 PubChem CID: 6439424

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC=C(C)C1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)O)C(=CC)C)C)O
• IUPAC Name: 1,7-bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-one
• InChIKey: JJMKBGPTPXPMBH-OXAWKVHCSA-N
• INCHI: 1S/C23H24O5/c1-7-11(3)15-9-17(24)13(5)20-19(15)23(26)28-21-14(6)18(25)10-16(12(4)8-2)22(21)27-20/h7-10,24-25H,1-6H3/b11-7-,12-8-
• Isomeric SMILES: C/C=C(/C)\C1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)O)/C(=C\C)/C)C)O
• Alternate CAS: 139959-71-0
• PubChem CID: 6439424
• MeSH Entry Terms: folipastatin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Diarylethers Styrenes 1-hydroxy-2-unsubstituted benzenoids 1,4-dioxepines Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Depsidone - Diaryl ether - Styrene - 1-hydroxy-2-unsubstituted benzenoid - 1,4-dioxepine - Dioxepine - Phenol - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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: 380.400 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 380.162 Da
• Monoisotopic Mass: 380.162 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 653.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1