(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3-Sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanoic Acid
[CAS# 34669-57-3]

Identification

• Name: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3-Sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanoic Acid
• Synonyms: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3-Sulfoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid; (3Alpha,5Beta)-3-(Sulfooxy)Cholan-24-Oic Acid; 3Alpha-Sulfooxy-5Beta-Cholan-24-Oic Acid
• Molecular Formula: C₂₄H₄₀O₆S
• Molecular Weight: 456.64
• CAS Registry Number: 34669-57-3
• SMILES: [C@@H]4([C@@H](CCC(=O)O)C)[C@@]3([C@H]([C@@H]2CC[C@@H]1C[C@@H](CC[C@@]1([C@H]2CC3)C)O[S](=O)(=O)O)CC4)C
• InChI: 1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
• InChIKey: AXDXVEYHEODSPN-HVATVPOCSA-N

Properties

• Density: 1.238g/cm³ (Cal.)