Etiproston - ≥95% , CAS No.59619-81-7

CAS: 59619-81-7 Cat. No.: E1326153 EC Number: 641-757-2 PubChem CID: 5311241

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC(O1)(COC2=CC=CC=C2)C=CC3C(CC(C3CC=CCCCC(=O)O)O)O
• IUPAC Name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoic acid
• InChIKey: BPALXSWPHQNCAA-RLJNYRALSA-N
• INCHI: 1S/C24H32O7/c25-21-16-22(26)20(19(21)10-6-1-2-7-11-23(27)28)12-13-24(30-14-15-31-24)17-29-18-8-4-3-5-9-18/h1,3-6,8-9,12-13,19-22,25-26H,2,7,10-11,14-17H2,(H,27,28)/b6-1-,13-12+/t19-,20-,21+,22-/m1/s1
• Isomeric SMILES: C1COC(O1)(COC2=CC=CC=C2)/C=C/[C@H]3[C@@H](C[C@@H]([C@@H]3C/C=C\CCCC(=O)O)O)O
• Alternate CAS: 59619-81-7
• PubChem CID: 5311241
• MeSH Entry Terms: etiproston;etiproston tromethamine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Eicosanoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Eicosanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Prostaglandins and related compounds
• Alternative Parents: Long-chain fatty acids Phenoxy compounds Phenol ethers Alkyl aryl ethers Ketals Hydroxy fatty acids Heterocyclic fatty acids Unsaturated fatty acids Cyclopentanols 1,3-dioxolanes Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Oxacyclic compounds Carboxylic acids Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Prostaglandin skeleton - Long-chain fatty acid - Phenoxy compound - Phenol ether - Ketal - Alkyl aryl ether - Heterocyclic fatty acid - Hydroxy fatty acid - Monocyclic benzene moiety - Fatty acid - Cyclopentanol - Benzenoid - Unsaturated fatty acid - Meta-dioxolane - Cyclic alcohol - Secondary alcohol - Acetal - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
• 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: 432.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 432.215 Da
• Monoisotopic Mass: 432.215 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 605.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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