Beraprost sodium - ≥98%, mixture of isomers , CAS No.88475-69-8

CAS: 88475-69-8 Cat. No.: B286739 Molecular Weight: 420.47 EC Number: 685-277-1 PubChem CID: 23663404

GRADE & PURITY ≥98%, mixture of isomers

Synonyms

AKOS032949706 | beraprost Na | DTXSID2048585 | CHEBI:31270 | RU-55100 | UNII-15K99VDU5F | DB05229 | BERAPROST SODIUM [MART.] | 2,3,3A,8B-TETRAHYDRO-2-HYDROXY-1((E)-(3S)-3-HYDROXY-4-METHYL-1-OCTEN-6-YNYL)-1H-CYCLOPENTA(B)BENZOFURAN-5-BUTYRIC ACID SODIUM SA

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS032949706 | beraprost Na | DTXSID2048585 | CHEBI:31270 | RU-55100 | UNII-15K99VDU5F | DB05229 | BERAPROST SODIUM [MART.] | 2, 3, 3A, 8B-TETRAHYDRO-2-HYDROXY-1((E)-(3S)-3-HYDROXY-4-METHYL-1-OCTEN-6-YNYL)-1H-CYCLOPENTA(B)BENZOFURAN-5-BUTYRIC ACID SODIUM SA

Specifications & Purity

≥98%, mixture of isomers

Biochemical and Physiological Mechanisms

Potent IP receptor agonist; analog ofEpoprostenol. Potently inhibits ADP-induced platelet aggregation and P-selectin expressionin vitro(pIC50values are 8.26 and 8.56, respectively). Also increases vasodilation and reduces pulmonary hypertensionin vivo. Or

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769472
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769472
• Canonical Smiles: CC#CCC(C)C(C=CC1C(CC2C1C3=CC=CC(=C3O2)CCCC(=O)[O-])O)O.[Na+]
• IUPAC Name: sodium;4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
• InChIKey: YTCZZXIRLARSET-VJRSQJMHSA-M
• INCHI: 1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);/q;+1/p-1/b13-12+;/t15?,17-,19+,20+,21-,23-;/m0./s1
• Isomeric SMILES: CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C3=CC=CC(=C3O2)CCCC(=O)[O-])O)O.[Na+]
• PubChem CID: 23663404
• Molecular Weight: 420.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Coumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarans
• Alternative Parents: Alkyl aryl ethers Benzenoids Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid salts Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Alkyl aryl ether - Benzenoid - Cyclic alcohol - Carboxylic acid salt - Secondary alcohol - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic alkali metal salt - Oxacycle - Organic sodium salt - Organic salt - Hydrocarbon derivative - Organic zwitterion - Organic oxygen compound - Organooxygen compound - Organic oxide - Alcohol - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
• 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

Associated Targets(Human)

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 10.51, Max Conc. mM: 25
• Molecular Weight: 420.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 420.191 Da
• Monoisotopic Mass: 420.191 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 665.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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