(3alpha,5beta,7alpha,8xi,17xi)-3,7-Dihydroxy(2,2,4,4-²H₄)cholan-24-oic acid
[CAS# 99102-69-9]

Identification

• Name: (3alpha,5beta,7alpha,8xi,17xi)-3,7-Dihydroxy(2,2,4,4-²H₄)cholan-24-oic acid
• Synonyms: Chenodiol-d4
• Molecular Formula: C₂₄H₃₆D₄O₄
• Molecular Weight: 396.60
• CAS Registry Number: 99102-69-9
• SMILES: [2H]C1(C[C@@]2([C@H]3CC[C@]4([C@H](C3[C@@H](C[C@@H]2C([C@@H]1O)([2H])[2H])O)CCC4[C@H](C)CCC(=O)O)C)C)[2H]
• 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
• InChIKey: RUDATBOHQWOJDD-IKDPWGSDSA-N

Properties

• Density: 1.14g/cm³ (Cal.)
• Boiling point: 547.148°C at 760 mmHg (Cal.)
• Flash point: 298.768°C (Cal.)