Chenodeoxycholic-2,2,4,4-d4 acid

• CAS: 99102-69-9
• Catalog Number: ACM99102699
• Category: Other Products
• Molecular Weight: 396.60
• Molecular Formula: C₂₄H₃₆D₄O₄
• Synonyms: (3α,5β,7α)-3,7-Dihydroxycholan-24-oic acid-d4; 17β-(1-Methyl-3-carboxypropyl)etiocholane-3α,7α-diol-d4; CDC-d4
• IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
• InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/i8D2,12D2
• InChI Key: RUDATBOHQWOJDD-PSTGXAJBSA-N
• Boiling Point: 547.148ºC at 760 mmHg
• Melting Point: 165-167 °C (lit.)
• Flash Point: 298.768ºC
• Density: 1.14g/cm³
• Appearance: White solid
• Exact Mass: 396.31800
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Isomeric SMILES: [2H]C1(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C([C@@H]1O)([2H])[2H])O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)[2H]
• Safety Description: 22-24/25
• Stability: Stable if stored under recommended conditions. After three years, the compound should be re-analyzed for chemical purity before use.
• Storage Conditions: Store at room temperature