(3alpha,5beta,7beta)-3,7-dihydroxy-Cholan-24-oic acid mixt. with 5-methyl-2-(1-methylethyl)cyclohexanol
[CAS# 122018-96-6]

Identification

• Name: (3alpha,5beta,7beta)-3,7-dihydroxy-Cholan-24-oic acid mixt. with 5-methyl-2-(1-methylethyl)cyclohexanol
• Synonyms: (4R)-4-[(3R,5S,7S,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]Pentanoic Acid; 2-Isopropyl-5-Methyl-Cyclohexan-1-Ol; (4R)-4-[(3R,5S,7S,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]Pentanoic Acid; 2-Isopropyl-5-Methyl-1-Cyclohexanol; (4R)-4-[(3R,5S,7S,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; 2-Isopropyl-5-Methyl-Cyclohexan-1-Ol
• Molecular Formula: C₃₄H₆₀O₅
• Molecular Weight: 548.85
• CAS Registry Number: 122018-96-6
• 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.CC(C5C(O)CC(CC5)C)C
• InChI: 1S/C24H40O4.C10H20O/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;1-7(2)9-5-4-8(3)6-10(9)11/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);7-11H,4-6H2,1-3H3/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-;/m1./s1
• InChIKey: KJPXEYQYWBUMAF-FUXQPCDDSA-N

Properties

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