sodium (4R)-4-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoate

• ChemBase ID: 104876
• Molecular Formular: C24H39NaO4
• Molecular Mass: 414.55383
• Monoisotopic Mass: 414.27460401
• SMILES: [Na+].[O-]C(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](O)[C@@H]2C[C@H](O)CC[C@]12C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C.[Na+]
• InChI: InChI=1S/C24H40O4.Na/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2;/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: DUYSCILLIVEITB-ADQIWYCWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4R)-4-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoate; sodium (4R)-4-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: sodium hyodeoxycholate
• Synonyms: 3α,6α-Dihydroxy-5 β,cholan-24-oic acid; 5 β-Cholan-24-oic acid-3α,6α-diol; HYODEOXYCHOLIC ACID; Hyodeoxycholic acid sodium salt

Database IDs

• CAS Number: 10421-49-5
• MDL Number: MFCD00079342
• PubChem SID: 162092277
• PubChem CID: 23720132

CALCULATED PROPERTIES

• Acid pKa: 4.791043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9274719
• LogD (pH = 7.4): 1.1525321
• Log P: 3.7133055
• Molar Refractivity: 120.1109 cm^3
• Polarizability: 43.658184 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02157515

Sodium Salt