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

• ChemBase ID: 287489
• Molecular Formular: C24H39NaO4
• Molecular Mass: 414.55383
• Monoisotopic Mass: 414.27460401
• SMILES: O[C@@H]1CC[C@]2(C)C3C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(=O)[O-])CCC4C3CC[C@@H]2C1.[Na+]
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CCC1C2C[C@H](O)[C@]2(C1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C.[Na+]
• InChI: InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17?,18-,19?,20?,21+,23+,24-;/m1./s1
• InChIKey: FHHPUSMSKHSNKW-AOXDKUDUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4R)-4-[(2S,5R,7R,14R,15R,16S)-5,16-dihydroxy-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,7R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• Synonyms: Sodium deoxycholate

Database IDs

• CAS Number: 302-95-4
• MDL Number: MFCD00064139
• PubChem SID: 180673020
• PubChem CID: 23693948

CALCULATED PROPERTIES

• Acid pKa: 4.6516566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.886228
• LogD (pH = 7.4): 1.1086608
• Log P: 3.7912593
• Molar Refractivity: 120.0339 cm^3
• Polarizability: 43.658184 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%