Etiproston - ≥95% , CAS No.59619-81-7

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

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: 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
• 異性体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
• 代替CAS番号: 59619-81-7
• PubChem CID: 5311241
• MeSH用語: etiproston;etiproston tromethamine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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