sodium (4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

• ChemBase ID: 180149
• Molecular Formular: C24H39NaO5
• Molecular Mass: 430.55323
• Monoisotopic Mass: 430.26951863
• SMILES: [C@]12(C(C3C([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)[O-])C)C.[Na+]
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H](C1C2C[C@H](O)[C@]2(C1CC[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-QJMOGXAQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4R)-4-[(2S,5R,7S,9R,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: sodium (4R)-4-[(2S,5R,7S,9R,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
• Synonyms: Cholic Acid Sodium Salt

Database IDs

• CAS Number: 361-09-1
• PubChem SID: 164236059
• PubChem CID: 23692073

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