5β-Cholanic acid-3α, 6β-Diol - ≥95% , CAS No.668-49-5

CAS: 668-49-5 Cat. No.: C336515 Formula: C₂₄H₄₀O₄ Peso molecolare: 392.57

GRADE & PURITY ≥95%

Synonyms

3a,6b-Dihydroxycholanoate | DTXSID40861652 | NSC-18166 | BDBM50375598 | 3alpha,6beta-Dihydroxy-5beta-cholanic acid | LMST04010025 | 3a,6b-Dihydroxy-5b-cholanic acid | 3a,6b-Dihydroxy-5b-cholan-24-oic acid | Cholan-24-oic acid, 3,6-dihydroxy-, (3.alpha.,5.

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Panoramica

5β-Cholanic acid-3α, 6β-Diol is a cholesterol derivative used for proteomics research.

Specifications

Sinonimi

3a,6b-Dihydroxycholanoate | DTXSID40861652 | NSC-18166 | BDBM50375598 | 3alpha,6beta-Dihydroxy-5beta-cholanic acid | LMST04010025 | 3a,6b-Dihydroxy-5b-cholanic acid | 3a,6b-Dihydroxy-5b-cholan-24-oic acid | Cholan-24-oic acid, 3,6-dihydroxy-, (3.alpha.,5.

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at -20°C,Argon charged

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

504763478

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763478

Sorrisi canonici

CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C

IUPAC Name

(4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid

InChIKey

DGABKXLVXPYZII-PLYQRAMGSA-N

INCHI

1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1

Isomeri SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

Peso molecolare

392.57

Reaxy-Rn

2950246

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2950246&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe 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
• Classe: 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: 6-hydroxysteroids 3-alpha-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Dihydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 3-alpha-hydroxysteroid - 6-hydroxysteroid - Hydroxysteroid - Cyclic alcohol - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Descrizione: 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: C24 bile acids, alcohols, and derivatives

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Rotazione specifica [α]: α20D-30.7° in methanol
• Punto di fusione (°C): 210-212° C
• Peso molecolare: 392.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 392.293 Da
• Monoisotopic Mass: 392.293 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 605.000
• 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: 1

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 668-49-5, the molecular formula is C24H40O4, and the molecular weight is 392.57 g/mol. InChIKey DGABKXLVXPYZII-PLYQRAMGSA-N.

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.