Vaccine Lab / Alfa Chemistry
Taurocholic acid sodium salt hydrate

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Taurocholic acid sodium salt hydrate

Catalog Number ACM345909264-2
CAS 345909-26-4
Structure
Synonyms Sodium taurocholate hydrate; 2-[(3α,7α,12α-Trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid
IUPAC Name sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate;hydrate
Molecular Weight 537.68 (anhydrous basis)
Molecular Formula C26H44NNaO7S·xH₂O
Canonical SMILES CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
InChI InChI=1S/C26H45NO7S.Na.H₂O/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);;1H2/q;+1;/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;;/m1../s1
InChI Key RDAJAQDLEFHVNR-NEMAEHQESA-M
Melting Point 230 °C
Purity ≥95%
Solubility Soluble in water (50 mg/mL), clear
Appearance Powder
Complexity 897
Covalently-Bonded Unit Count 3
Critical Micelle Concentration 3-11 mM (20-25°C)
Defined Atom Stereocenter Count 11
EC Number 205-653-7
Exact Mass 555.28418288
Heavy Atom Count 37
Hydrogen Bond Acceptor Count 8
Hydrogen Bond Donor Count 5
Isomeric SMILES C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.O.[Na+]
MDL Number MFCD00150819
Monoisotopic Mass 555.28418288
Rotatable Bond Count 7
Shipping Ambient temperature
Storage Conditions Room temperature
Topological Polar Surface Area 156 Ų
Knowledge & Learning Case Study Q&A

Taurocholic Acid Sodium Salt Hydrate for the Synthesis of Lyotropic Liquid Crystal-Carbon Dots Mixtures

Molecular Orientation Behavior of Lyotropic Liquid Crystal-Carbon Dot Hybrids in Microfluidic Confinement Bezrukov A, et al. Int. J. Mol. Sci. 2024, 25(10), 5520.

Taurocholic acid sodium salt hydrate (C12EO4) has demonstrated the ability to form a composite with blue-emitting carbon dots (bCD), creating a compound that exhibits lyotropic mesomorphism within a specific temperature range.
Preparation of Lyotropic Liquid Crystal Phases
The LLC phase was produced using tetraethylene glycol monododecyl ether (C12EO4) as the primary component. The samples were prepared by mixing 45 wt.% C12EO4, 5 wt.% decanol, and 50 wt.% water in glass vials. The addition of decanol was based on previous research to expand the concentration range of the lyotropic mesophase in systems formed by ethylene glycol monododecyl ether derivatives. To incorporate carbon dots into the LLC system, the water used in the mixture contained 0.1 g/L of pre-dispersed carbon dots.
After preparation, all samples were centrifuged at 3000 rpm (25 °C) for 30 minutes to ensure complete homogenization. The samples were then stored at 25 °C for 14 days before further analysis to allow for proper stabilization and equilibration of the system.
Synthesis of Blue-Emitting Carbon Dots
The carbon dots used in this study were synthesized via a hydrothermal method. A mixture of 432 mg o-phenylenediamine and 840 mg citric acid monohydrate was dissolved in 80 mL of deionized water. The solution was agitated for 10 minutes with a magnetic stirrer and then autoclaved in a 100 mL Teflon autoclave at 180 °C for 9 hours. After cooling, the reaction product was centrifuged at 10,000 rpm for 10 minutes and filtered through a 0.45 µm syringe filter. The filtered solution was further purified using a molecular weight (MW) 1000 dialysis membrane in water for 24 hours, with the water being changed every hour. The purified carbon dots were dried and used to prepare aqueous solutions with the required nanoparticle concentration for the LLC experiments.

What is the molecular formula of taurocholic acid sodium salt hydrate?

The molecular formula of taurocholic acid sodium salt hydrate is C26H46NNaO8S.

What is the molecular weight of taurocholic acid sodium salt hydrate?

The molecular weight of taurocholic acid sodium salt hydrate is 555.7 g/mol.

What are some synonyms for taurocholic acid sodium salt hydrate?

Some synonyms for taurocholic acid sodium salt hydrate include Sodium taurocholate hydrate and sodium taurocholate monohydrate.

What is the IUPAC name of taurocholic acid sodium salt hydrate?

The IUPAC name of taurocholic acid sodium salt hydrate is sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate;hydrate.

What is the InChIKey of taurocholic acid sodium salt hydrate?

The InChIKey of taurocholic acid sodium salt hydrate is RDAJAQDLEFHVNR-NEMAEHQESA-M.

What is the Canonical SMILES of taurocholic acid sodium salt hydrate?

The Canonical SMILES of taurocholic acid sodium salt hydrate is CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+].

What is the CAS number of taurocholic acid sodium salt hydrate?

The CAS number of taurocholic acid sodium salt hydrate is 312693-83-7.

What is the hydrogen bond donor count of taurocholic acid sodium salt hydrate?

The hydrogen bond donor count of taurocholic acid sodium salt hydrate is 5.

How many defined atom stereocenter counts are there in taurocholic acid sodium salt hydrate?

There are 11 defined atom stereocenter counts in taurocholic acid sodium salt hydrate.

When was taurocholic acid sodium salt hydrate last modified?

Taurocholic acid sodium salt hydrate was last modified on December 30, 2023.

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