sodium (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoate

• ChemBase ID: 102746
• Molecular Formular: C24H39NaO4
• Molecular Mass: 414.55383
• Monoisotopic Mass: 414.27460401
• SMILES: C[C@H](CCC(=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.[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)[O-])C)C)C.[Na+]
• InChI: 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
• InChIKey: FHHPUSMSKHSNKW-SMOYURAASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoate; sodium (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]pentanoate
• IUPAC Traditional name: sodium deoxycholate
• Synonyms: 7-Deoxycholic Acid Sodium Salt Monohydrate; Sodium deoxycholate; 3α,12α-Dihydroxy-5β-cholanic acid sodium salt; DEOXYCHOLIC ACID SODIUM SALT MONOHYDRATE; 3α,12α-Dihydroxy-5β-cholanic acid sodium salt; 7-Deoxycholic acid sodium salt; Desoxycholic acid sodium salt; Sodium deoxycholate; 3α,12α-二羟-5β-胆烷酸 钠盐; 去氧胆酸 钠盐; 脱氧胆酸 钠盐; 脱氧胆酸钠

Database IDs

• CAS Number: 302-95-4
• EC Number: 206-132-7
• MDL Number: MFCD00064139
• Beilstein Number: 3581950
• PubChem SID: 162088746; 24858748; 24894044
• PubChem CID: 23668196

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.886228
• LogD (pH = 7.4): 1.1086608
• Log P: 3.7912593
• Molar Refractivity: 120.0339 cm^3
• Polarizability: 43.658184 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.6516566
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 190°C (dec.)
• Optical Rotation: [α]20/D +44±2°, c = 2% in H2O
• Critical Micelle Concentration: 2-6; 2-6 mM(20-25°C)
• Aggregation Number of Micelle: 3-12
• Hydrophilic Lipophilic Balance: 16

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: FZ2250000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37; R:22
• Safety Statements: S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H335
• GHS Precautionary statements: P261
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97% (titration); ≥98.0% (dry matter, NT)
• Description: anionic
• Impurities: ≤1% cholic acid (TLC); ≤6% water
• Cation Traces: Ca: ≤500 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤10 mg/kg; Mg: ≤10 mg/kg; Mn: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤10 mg/kg; Zn: ≤5 mg/kg
• Quality Level: PREMIUM
• Mol. Weight: micellar avg mol wt 1200-5000
• Product Line: BioXtra
• Empirical Formula (Hill Notation): C24H39NaO4

DETAILS

MP Biomedicals - 02102906

Sodium Salt
Aqueous solutions are colorless to light yellow at 50 mg/ml.

Sigma Aldrich - 30970

Application
Literature see 30968 Deoxycholic acid sodium salt monohydrate

Sigma Aldrich - D6750

Application
阴离子洗涤剂；可用于膜受体和其他质膜蛋白的提取以及用于细胞核的分离。
Biochem/physiol Actions
增加脂肪的溶解，以促进其在肠中的吸收。