(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid sodium

• ChemBase ID: 132606
• Molecular Formular: C24H40NaO4
• Molecular Mass: 415.56177
• Monoisotopic Mass: 415.28242904
• SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2[C@@H](C[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)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C.[Na]
• InChI: InChI=1S/C24H40O4.Na/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-;/m1./s1
• InChIKey: DOVZGADDWOFQEZ-OICFXQLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid sodium
• IUPAC Traditional name: chenodeoxycholic acid sodium
• Synonyms: 3α,7α-Dihydroxy-5β-cholanic acid; 5β-Cholanic acid-3α,7α-diol; Chenodeoxycholic acid sodium salt; Chenodesoxycholic acid; Chenodiol; Sodium chenodeoxycholate

Database IDs

• CAS Number: 2646-38-0
• MDL Number: MFCD00065452
• PubChem SID: 24893037; 162226883
• PubChem CID: 16219164

CALCULATED PROPERTIES

• Acid pKa: 4.595946
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7592297
• LogD (pH = 7.4): 0.98345095
• Log P: 3.7133055
• Molar Refractivity: 109.2738 cm^3
• Polarizability: 43.768806 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 22-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280-P281

Product Information

• Purity: ≥97%
• Description: anionic

DETAILS

Sigma Aldrich - C8261

Biochem/physiol Actions
Bile Salt