3-Hydroxy-5-Cholen-24-Oic Acid 3-Sulfate Ester
[CAS# 67030-47-1]

Identification

• Name: 3-Hydroxy-5-Cholen-24-Oic Acid 3-Sulfate Ester
• Synonyms: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-3-Sulfoxy-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid; 3-Hydroxy-5-Cholen-24-Oic Acid 3-Sulfate Ester; Chol-5-En-24-Oic Acid, 3-(Sulfooxy)-, (3Beta)-
• Molecular Formula: C₂₄H₃₈O₆S
• Molecular Weight: 454.62
• CAS Registry Number: 67030-47-1
• SMILES: [C@H]34[C@H]1[C@@H]([C@@]2(C(=CC1)C[C@@H](O[S](=O)(=O)O)CC2)C)CC[C@@]3([C@H](CC4)[C@@H](CCC(=O)O)C)C
• InChI: 1S/C24H38O6S/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/h5,15,17-21H,4,6-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1
• InChIKey: YZVVZYNJACRDSJ-QIZZZRFXSA-N

Properties

• Density: 1.258g/cm³ (Cal.)