3-Iodocholic Acid
[CAS# 85121-73-9]

Identification

• Name: 3-Iodocholic Acid
• Synonyms: (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-3-Iodo-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid; 3-Iodocholic Acid; Cholan-24-Oic Acid, 7,12-Dihydroxy-3-Iodo-, (3Alpha,5Beta,7Alpha,12Alpha)-
• Molecular Formula: C₂₄H₃₉IO₄
• Molecular Weight: 518.47
• CAS Registry Number: 85121-73-9
• SMILES: [C@H]1(CC[C@]3([C@@H](C1)C[C@H]([C@H]4[C@@H]2CC[C@H]([C@@H](CCC(=O)O)C)[C@@]2(C)[C@H](C[C@H]34)O)O)C)I
• InChI: 1S/C24H39IO4/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/h13-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
• InChIKey: VGOVATCGEOKORT-OELDTZBJSA-N

Properties

• Density: 1.431g/cm³ (Cal.)
• Boiling point: 600.02°C at 760 mmHg (Cal.)
• Flash point: 316.681°C (Cal.)