sodium (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

• ChemBase ID: 177809
• Molecular Formular: C24H39NaO4
• Molecular Mass: 414.55383
• Monoisotopic Mass: 414.27460401
• SMILES: C1[C@H](C[C@@H]2[C@](C1)(C1C(CC2)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCC(=O)[O-])C)C)C)O.[Na+]
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CCC1C2C[C@H](O)[C@]2([C@H]1CC[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-QVFPHPSBSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4R)-4-[(2S,5R,7R,11S,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,11S,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: 3α,12.α-Dihydroxy-5β-cholan-24-oic Acid Monosodium Salt; Desoxycholate Sodium; Desoxycholic Acid Sodium Salt; NSC 681065; Sodium 3α,12α-Dihydroxy-5β-cholanate; Sodium 7-Deoxycholate; Sodium Deoxycholate; Sodium Desoxycholate; Sodium Deoxycholate

Database IDs

• CAS Number: 302-95-4
• PubChem SID: 164233719
• PubChem CID: 71752216

CALCULATED PROPERTIES

• Polarizability: 43.658184 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 276-280°C (dec.)

DETAILS

Toronto Research Chemicals - S624090

It is used as a component in cell lysis buffers.