Deoxycholic-2,2,4,4-d4 acid

• CAS: 112076-61-6
• Catalog Number: ACM112076616
• Category: Other Products
• Molecular Weight: 396.60
• Molecular Formula: C₂₄H₃₆D₄O₄
• Synonyms: Deoxycholic acid-[d4]
• IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,12-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(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
• InChI: InChI=1S/C24H40O4/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)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/i10D2,12D2
• InChI Key: KXGVEGMKQFWNSR-FCSCGBJGSA-N
• Melting Point: 171-174 °C
• Exact Mass: 396.31800
• Hazard Statements: Xn: Harmful
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Isomeric SMILES: [2H]C1(C[C@]2([C@H](CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)O)C([C@@H]1O)([2H])[2H])C)[2H]
• Safety Description: 26-36
• 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