デオキシコール酸ナトリウム一水和物 - ≥99% , CAS No.145224-92-6

CAS: 145224-92-6 Cat. No.: S101405 分子式: C₂₄H₃₉NaO₄ · H₂O 分子量: 432.57 Beilstein Registry Number: 3643164 EC番号: 680-423-0 PubChem CID: 23679071

GRADE & PURITY ≥99%

Synonyms

sodium (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate hydrate | Sodium deoxycholate monohydrate, BioUltra, >=99.0% (NT) | Deoxycholic acid sodium salt monohydrate | Sod

Storage

Argon charged,Room temperature

Shipped In

ノーマル

概要

デオキシコール酸ナトリウム一水和物は、ドラッグデリバリーシステムに使用される脂質胆汁酸塩である。
強力な可溶化剤で、ヒト胎盤ミクロソームからのエストロゲン合成酵素の可溶化に使用される。

Specifications

同義語

sodium (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate hydrate | Sodium deoxycholate monohydrate, BioUltra, >=99.0% (NT) | Deoxycholic acid sodium salt monohydrate | Sod

仕様と純度

≥99%

保管条件

Argon charged,Room temperature

入荷

ノーマル

純度

≥99%

名前と識別子

パブケム・シド

488200510

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488200510

カノニカル・スマイル

CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.O.[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;hydrate

InChIKey

NDVHNZISGVSFMP-WTCAICSISA-M

INCHI

1S/C24H40O4.Na.H2O/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);;1H2/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.O.[Na+]

WGKドイツ

3

PubChem CID

23679071

分子量

432.57

Beilstein

3643164

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: 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

関連ターゲット（人間）

HepG2 (196354 Activities)

Explore this target

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water.
• 融点（°C）: >300℃
• 分子量: 432.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 432.285 Da
• Monoisotopic Mass: 432.285 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 30
• 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: 3

XLogP3

よくある質問

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 145224-92-6, the molecular formula is C24H39NaO4 · H2O, and the molecular weight is 432.57 g/mol. InChIKey NDVHNZISGVSFMP-WTCAICSISA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.