Chenodeoxycholate 3-sulphate
[CAS# 39280-88-1]

Identification

• Name: Chenodeoxycholate 3-sulphate
• Synonyms: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-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; Sulfuric Acid; Cdcs; Chenodeoxycholate 3-Sulphate
• Molecular Formula: C₂₄H₄₂O₈S
• Molecular Weight: 490.65
• CAS Registry Number: 39280-88-1
• SMILES: [C@H]23[C@H]1[C@@]([C@H](CC1)[C@@H](CCC(=O)O)C)(CC[C@@H]2[C@@]4([C@H](C[C@H]3O)C[C@H](O)CC4)C)C.O=[S](=O)(O)O
• InChI: 1S/C24H40O4.H2O4S/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;1-5(2,3)4/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);(H2,1,2,3,4)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-;/m1./s1
• InChIKey: NTHFOQKLSZUQTR-OICFXQLMSA-N

Properties

• Boiling point: 547.1°C at 760 mmHg (Cal.)
• Flash point: 298.8°C (Cal.)