sodium (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]pentanoate hydrate

• ChemBase ID: 133331
• Molecular Formular: C24H41NaO5
• Molecular Mass: 432.56911
• Monoisotopic Mass: 432.28516869
• 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.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)[O-])C)C)C.O.[Na+]
• InChI: 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
• InChIKey: NDVHNZISGVSFMP-WTCAICSISA-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[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate hydrate
• IUPAC Traditional name: sodium deoxycholate hydrate
• Synonyms: Sodium deoxycholate monohydrate; 3α,12α-Dihydroxy-5β-cholanic acid sodium salt; 7-Deoxycholic acid sodium salt; Desoxycholic acid sodium salt; 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 一水合物

Database IDs

• CAS Number: 145224-92-6
• EC Number: 206-132-7
• MDL Number: MFCD00150750
• Beilstein Number: 3643164
• PubChem SID: 24858746; 162227608; 24893956; 24854300
• PubChem CID: 23679071

CALCULATED PROPERTIES

• Acid pKa: 4.6516566
• H Acceptors: 4
• H Donor: 2
• 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

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 M at 20 °C, clear, colorless; H2O: soluble0.1 M, clear, colorless
• Optical Rotation: [α]20/D +44±2° in H2O(lit.); [α]20/D +44±2°, c = 2% in H2O; [α]20/D +48.3°, c = 1 in ethanol
• Absorption Wavelength: A0.1M/260, H2O ≤0.10; A0.1M/280, H2O ≤0.08; λ: 260 nm Amax: 0.10; λ: 280 nm Amax: 0.08
• Critical Micelle Concentration: 2-6
• Aggregation Number of Micelle: 3-12
• pH: 7.5-9.5 (20 °C, 0.1 M in H2O); 7.5-9.5 (25 °C, 0.1 M in H2O)
• Hydrophilic Lipophilic Balance: 16

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37
• Safety Statements: 22-36
• 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: ≥99.0% (NT); ≥99.0% (titration); 97%
• Description: anionic
• Impurities: ≤0.5% Cholic acid; ≤0.5% cholic acid (TLC); ≤6.1% water; Insoluble matter, passes filter test; insoluble matter, passes filter test
• Cation Traces: Al: ≤0.002%; Al: ≤20 mg/kg; Ba: ≤0.0005%; Ba: ≤5 mg/kg; Bi: ≤0.0005%; Bi: ≤5 mg/kg; Ca: ≤0.05%; Cd: ≤0.0005%; Cd: ≤5 mg/kg; Co: ≤0.0005%; Co: ≤5 mg/kg; Cr: ≤0.0005%; Cr: ≤5 mg/kg; Cu: ≤0.0005%; Cu: ≤5 mg/kg; Fe: ≤0.001%; Fe: ≤5 mg/kg; K: ≤0.006%; Li: ≤0.0005%; Li: ≤5 mg/kg; Mg: ≤0.002%; Mg: ≤20 mg/kg; Mn: ≤0.0005%; Mn: ≤5 mg/kg; Mo: ≤0.0005%; Mo: ≤5 mg/kg; Ni: ≤0.0005%; Ni: ≤5 mg/kg; Pb: ≤0.0005%; Pb: ≤5 mg/kg; Sr: ≤0.002%; Sr: ≤20 mg/kg; Zn: ≤0.0005%; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤0.02%; sulfate (SO42-): ≤200 mg/kg
• Quality Level: PREMIUM
• Mol. Weight: average mol wt 1200-5000
• λ: 0.1 M in H2O
• Product Line: BioUltra
• Empirical Formula (Hill Notation): C24H39NaO4 · H2O

DETAILS

Sigma Aldrich - 30968

Application
Powerful solubilization agent1,2; used in the solubilization of estrogen synthetase from human placental microsomes.3

Sigma Aldrich - D5670

Application
Powerful solubilization agent1,2; used in the solubilization of estrogen synthetase from human placental microsomes.3
Biochem/physiol Actions
Bile Salt

Sigma Aldrich - 238392

Application
Powerful solubilization agent1,2; used in the solubilization of estrogen synthetase from human placental microsomes.3