sodium 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]ethane-1-sulfonate

• ChemBase ID: 102753
• Molecular Formular: C26H44NNaO7S
• Molecular Mass: 537.68483
• Monoisotopic Mass: 537.27361803
• SMILES: [Na+].[O-]S(=O)(=O)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)C[C@H]3O)C)C[C@H](O)[C@]12C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([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)O)C.[Na+]
• InChI: InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1
• InChIKey: JAJWGJBVLPIOOH-IZYKLYLVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]ethane-1-sulfonate
• IUPAC Traditional name: sodium taurocholate
• Synonyms: Sodium taurocholate; TAUROCHOLIC ACID SODIUM SALT PRACTICAL GRADE; TAUROCHOLIC ACID SODIUM SALT; SODIUM TAUROCHOLATE, REAG

Database IDs

• CAS Number: 145-42-6
• EC Number: 205-653-7
• PubChem SID: 162088193
• PubChem CID: 23666345

CALCULATED PROPERTIES

• Acid pKa: -1.0602118
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.4568411
• LogD (pH = 7.4): -1.4568797
• Log P: -0.533411
• Molar Refractivity: 131.0728 cm^3
• Polarizability: 53.35117 Å^3
• Polar Surface Area: 146.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230°C (Decomposes)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: WX0400000

Product Information

• Grade: PRACTICAL

DETAILS

MP Biomedicals - 02102930

From Ox Bile
Sodium Salt
Practical Grade
Identity Test: Passes
Loss on Drying: <7.0%
pH (1% aq soln): 6 - 7.5
Purity: Not less than 97%
Sodium Cholate: Maximum 3%
Heavy Metals (as Pb): Maximum 20ppm

MP Biomedicals - 05217132

MP Biomedicals Rare Chemical collection