Methyl-Trioctyl-Ammonium, (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanoate
[CAS# 124536-24-9]

Identification

• Name: Methyl-Trioctyl-Ammonium, (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanoate
• Synonyms: trioctylmethylammonium cholate
• Molecular Formula: C₄₉H₉₃NO₅
• Molecular Weight: 776.27
• CAS Registry Number: 124536-24-9
• SMILES: CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[O-]C(=O)CC[C@@H](C)[C@H]3CC[C@H]2[C@@H]4[C@H](O)C[C@@H]1C[C@H](O)CC[C@]1(C)[C@H]4C[C@H](O)[C@@]23C
• InChI: 1S/C25H54N.C24H40O5/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-13(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/h5-25H2,1-4H3;13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/q+1;/p-1/t;13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m.1/s1
• InChIKey: BTSSEYZKDFVGFN-UUAQLWFLSA-M

Properties

• Refractive index: (Cal.)