Sodium deoxycholate - Suitable for manufacturing of diagnostic kits and reagents , CAS No.302-95-4

CAS: 302-95-4 Cat. No.: S485305 分子式: C₂₄H₃₉O₄Na 分子量: 414.56 Beilstein Registry Number: 3581950 EC番号: 206-132-7 PubChem CID: 23668196

GRADE & PURITY Suitable for manufacturing of diagnostic kits and reagents

Synonyms

Kybella | sodium (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate | Deoxycholic acid sodium salt | HY-N0593A | Na-Desoxycholat | ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO

Storage

Room temperature

Shipped In

Normal

概要

CMC：2-6 mM (20-25°C)；           

HLB：16；

application

diagnostic assay manufacturing;

Specifications

同義語

Kybella | sodium (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate | Deoxycholic acid sodium salt | HY-N0593A | Na-Desoxycholat | ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO

仕様と純度

Suitable for manufacturing of diagnostic kits and reagents

保管条件

Room temperature

入荷

Normal

名前と識別子

• パブケム・シド: 488200434
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488200434
• カノニカル・スマイル: CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
• IUPAC Name: sodium;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• InChIKey: FHHPUSMSKHSNKW-SMOYURAASA-M
• INCHI: 1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1
• 異性体SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
• WGKドイツ: 3
• RTECS: FZ2250000
• PubChem CID: 23668196
• 分子量: 414.56
• Beilstein: 3581950

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Level5 Hydroxy bile acids, alcohols and derivatives
          • Level6 Dihydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Dihydroxy bile acids, alcohols and derivatives
• Alternative Parents: 3-alpha-hydroxysteroids 12-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Dihydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - 3-alpha-hydroxysteroid - Cyclic alcohol - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Organic sodium salt - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Organic salt - Carbonyl group - Organooxygen compound - Organic zwitterion - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. These are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.
• External Descriptors: bile acid salt

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

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Cruzipain (33337 Activities)

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作用メカニズム

化学的性質と物理的性質

• 比旋光度［α］: 42° (C=2,H2O)
• 分子量: 414.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 414.275 Da
• Monoisotopic Mass: 414.275 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 612.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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: 2

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