3-苯甲酰基胆酸
[CAS# 118121-37-2]

基本信息

• 产品名称: 3-苯甲酰基胆酸
• 英文名: 3-Benzoylcholic acid
• 别名: (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-10,13-Dimethyl-3-(Oxo-Phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid; (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(Benzoyloxy)-7,12-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; (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-10,13-Dimethyl-3-Phenylcarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid
• 分子式: C₃₁H₄₄O₆
• 分子量: 512.69
• CAS 登录号: 118121-37-2
• 分子行输入简码 SMILES: [C@H]1(CC[C@]3([C@@H](C1)C[C@H]([C@H]4[C@@H]2CC[C@H]([C@@H](CCC(=O)O)C)[C@@]2(C)[C@H](C[C@H]34)O)O)C)OC(C5=CC=CC=C5)=O
• 国际化学标识码 InChI: 1S/C31H44O6/c1-18(9-12-27(34)35)22-10-11-23-28-24(17-26(33)31(22,23)3)30(2)14-13-21(15-20(30)16-25(28)32)37-29(36)19-7-5-4-6-8-19/h4-8,18,20-26,28,32-33H,9-17H2,1-3H3,(H,34,35)/t18-,20+,21-,22-,23+,24+,25-,26+,28+,30+,31-/m1/s1
• 国际化学标识检索码 InChIKey: ZCCKQNFUBAJTGM-MBBAGFOSSA-N

物理化学性质

• 密度: 1.221g/cm³ （计算值）
• 沸点: 656.97°C at 760 mmHg （计算值）
• 闪点: 208.573°C （计算值）