sodium 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonate hydrate

• ChemBase ID: 132988
• Molecular Formular: C26H46NNaO7S
• Molecular Mass: 539.70071
• Monoisotopic Mass: 539.2892681
• SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)O)C)O)C.O.[Na+]
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)C.O.[Na+]
• InChI: InChI=1S/C26H45NO6S.Na.H2O/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);;1H2/q;+1;/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;;/m1../s1
• InChIKey: OLPIZAYYAVQETM-GGPRKOIFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]ethane-1-sulfonate hydrate
• IUPAC Traditional name: sodium hydrate taurodeoxycholate
• Synonyms: 3α,12α-Dihydroxy-5β-cholan-24-oic acid N-(2-sulfoethyl)amide sodium salt; N-(Deoxycholyl)taurine sodium salt; Taurodeoxycholic acid sodium salt; Taurodeoxycholic acid sodium salt hydrate; 2-([3α,12α-Dihydroxy-24-oxo-5β-cholan-24-yl]amino)ethanesulfonic acid; Sodium taurodeoxycholate hydrate; Taurodeoxycholic acid 钠盐 水合物; Sodium taurodeoxycholate 水合物

Database IDs

• CAS Number: 207737-97-1
• MDL Number: MFCD00149238
• Beilstein Number: 3901204
• PubChem SID: 24899916; 24899897; 162227265
• PubChem CID: 23702150

CALCULATED PROPERTIES

• Acid pKa: -0.94335264
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.14807612
• LogD (pH = 7.4): -0.14811489
• Log P: 0.84671533
• Molar Refractivity: 129.4803 cm^3
• Polarizability: 52.698177 Å^3
• Polar Surface Area: 126.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless to very faintly yellow; H2O: soluble0.5 M, clear, colorless to faintly yellow
• Melting Point: 168 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +33.5±1°, c = 2.5% in H2O; [α]25/D +33°, c = 2.5 in H2O
• Critical Micelle Concentration: 1-4 mM(20-25°C)
• Aggregation Number of Micelle: 6

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥94.0% (TLC); ≥95% (TLC); ≥97% (TLC); 95%
• Salt Data: H2O, Na+
• Description: anionic
• Impurities: ≤0.002% Phosphorus (P); ≤0.1% Insoluble matter
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.005%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.01%; Mg: ≤0.005%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: chloride (Cl-): ≤0.5%; sulfate (SO42-): ≤0.05%
• Mol. Weight: micellar avg mol wt 3100
• Linear Formula: C26H44NO6SNa
• Empirical Formula (Hill Notation): C26H44NNaO6S · xH2O
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - T0557

Application
Bile salt-related, anionic detergent used for isolation of membrane proteins including inner mitochondrial membrane proteins.

Sigma Aldrich - T0875

Application
Bile salt-related, anionic detergent used for isolation of membrane proteins including inner mitochondrial membrane proteins.
包装
1, 5, 25, 50, 100 g in poly bottle

Sigma Aldrich - 287245

Application
Bile salt-related, anionic detergent used for isolation of membrane proteins including inner mitochondrial membrane proteins.
Packaging
1 g in glass bottle

Sigma Aldrich - 86345

Other Notes
Mixed micelle component1; Effect on hydrolysis of gangliosides, glycoproteins and neuraminyl-lactose by neuraminidase2