sodium (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

• ChemBase ID: 102743
• Molecular Formular: C24H39NaO5
• Molecular Mass: 430.55323
• Monoisotopic Mass: 430.26951863
• SMILES: [Na+].[O-]C(=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)[O-])C)C)O)C.[Na+]
• InChI: InChI=1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1
• InChIKey: NRHMKIHPTBHXPF-TUJRSCDTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate; sodium (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]pentanoate; sodium (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: potassium cholate; sodium cholate
• Synonyms: SODIUM CHOLATE; Cholalic acid sodium salt; 3α,7α, 12α-Trihydroxycholan-24-oic acid sodium salt; Sodium cholate; CHOLIC ACID SODIUM SALT; Cholalic acid; 3α,7α, 12α-Trihydroxycholan-24-oic acid; sodium (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

Database IDs

• CAS Number: 361-09-1
• EC Number: 206-643-5
• PubChem SID: 162089990
• PubChem CID: 23668194

CALCULATED PROPERTIES

• Acid pKa: 4.4750123
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4196734
• LogD (pH = 7.4): -0.346591
• Log P: 2.4824944
• Molar Refractivity: 121.6264 cm^3
• Polarizability: 44.292286 Å^3
• Polar Surface Area: 100.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: FZ9600000

Product Information

• Salt Data: Na+

DETAILS

MP Biomedicals - 05212225

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02194637

Sodium Salt
Cell Culture Reagent
Biochemical solubilizing agent.

MP Biomedicals - 02102897

Sodium Salt
Biochemical solubilizing agent.
White to off-white powder.