(5R,6S)-5-Hydroxy-2-Methyl-6-[(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]Heptanoic Acid
[CAS# 121569-59-3]

Identification

• Name: (5R,6S)-5-Hydroxy-2-Methyl-6-[(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]Heptanoic Acid
• Synonyms: (5R,6S)-5-Hydroxy-2-Methyl-6-[(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]Enanthic Acid; 3,7,12,22-Tetrahydroxycholestanoic Acid; 3Alpha,7Alpha,12Alpha,22-Tetrahydroxy-5Beta-Cholestanoic Acid
• Molecular Formula: C₂₇H₄₆O₆
• Molecular Weight: 466.66
• CAS Registry Number: 121569-59-3
• SMILES: [C@H]1(CC[C@]3([C@@H](C1)C[C@H]([C@H]4[C@@H]2CC[C@H]([C@@H]([C@@H](CCC(C(=O)O)C)O)C)[C@@]2(C)[C@H](C[C@H]34)O)O)C)O
• InChI: 1S/C27H46O6/c1-14(25(32)33)5-8-21(29)15(2)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14?,15-,16-,17+,18+,19-,20-,21+,22+,23-,24-,26-,27+/m0/s1
• InChIKey: MDFNVHMQCZHMCN-MJEQSDNOSA-N

Properties

• Density: 1.189g/cm³ (Cal.)
• Boiling point: 640.159°C at 760 mmHg (Cal.)
• Flash point: 354.957°C (Cal.)