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

• ChemBase ID: 132529
• Molecular Formular: C26H44NNaO6S
• Molecular Mass: 521.68543
• Monoisotopic Mass: 521.27870341
• SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1C2[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](C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)O)C.[Na+]
• InChI: InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24?,25+,26-;/m1./s1
• InChIKey: IYPNVUSIMGAJFC-ULWOGUKGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4R)-4-[(1S,2S,5R,7S,9R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]ethane-1-sulfonate
• IUPAC Traditional name: sodium 2-[(4R)-4-[(1S,2S,5R,7S,9R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]ethanesulfonate
• Synonyms: 2-([3α,7α-Dihydroxy-24-oxo-5β-cholan-24-yl]amino)ethanesulfonic acid sodium salt; 3α,7α-Dihydroxy-5β-cholan-24-oic acid N-(2-sulfoethyl)amide sodium salt; Taurochenodeoxycholic acid sodium salt; Sodium taurochenodeoxycholate

Database IDs

• CAS Number: 6009-98-9
• MDL Number: MFCD00036745
• Beilstein Number: 3901205
• PubChem SID: 24900362; 162226806
• PubChem CID: 23687512

CALCULATED PROPERTIES

• Acid pKa: -0.99043494
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.22602968
• LogD (pH = 7.4): -0.22606862
• Log P: 0.80769014
• Molar Refractivity: 129.5573 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

• Critical Micelle Concentration: 4
• Hydrophilic Lipophilic Balance: 20.1

Safety Information

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

Product Information

• Description: anionic

DETAILS

Sigma Aldrich - T6260

General description
An ionic detergent used for solubilizing lipids and proteins.