sodium (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

• ChemBase ID: 102745
• Molecular Formular: C24H33NaO5
• Molecular Mass: 424.50559
• Monoisotopic Mass: 424.22256844
• SMILES: [Na+].[O-]C(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C(=O)C[C@@H]2CC(=O)CC[C@]12C
• Canonical SMILES: [O-]C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2)C.[Na+]
• InChI: InChI=1S/C24H34O5.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;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1
• InChIKey: FKJIJBSJQSMPTI-CAOXKPNISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate; sodium (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: sodium (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate; sodium (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoate
• Synonyms: Sodium dehydrocholate; DEHYDROCHLORIC ACID, NA SALT; Sodium Dehydrocholate; Biliron; Carachol; 3,7,12-Trioxo-5β-cholanic acid sodium salt; DEHYDROCHOLIC ACID SODIUM SALT; 3,7,12-Trioxo-5β-cholanic acid sodium salt; Dehydrocholic acid sodium salt; 3,7,12-三氧-5β-胆烷酸 钠盐; 去氢胆酸 钠盐; 去氢胆酸钠

Database IDs

• CAS Number: 145-41-5
• EC Number: 205-652-1
• MDL Number: MFCD00066411
• Beilstein Number: 4119624
• PubChem SID: 162090202
• PubChem CID: 23675007

CALCULATED PROPERTIES

• Acid pKa: 4.3482914
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4595513
• LogD (pH = 7.4): 0.71172273
• Log P: 3.6390371
• Molar Refractivity: 118.8508 cm^3
• Polarizability: 42.661377 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +27.5±1°, c = 1% in H2O (dry matter)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate, Store Under Nitrogen
• RTECS: FZ2500000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~95%; ≥98.0% (calc. based on dry substance, NT); 95-97%
• Description: anionic
• Cation Traces: Ca: ≤100 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤100 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Loss on Drying: ≤7% loss on drying, 110 °C
• Empirical Formula (Hill Notation): C24H33NaO5

DETAILS

MP Biomedicals - 02102905

Sodium Salt
Crystalline
Purity 95-97%

MP Biomedicals - 05211139

MP Biomedicals Rare Chemical collection