3alpha,20alpha-二羟基-5beta-孕甾烷 3-葡糖苷酸
[CAS# 1852-49-9]

基本信息

• 产品名称: 3alpha,20alpha-二羟基-5beta-孕甾烷 3-葡糖苷酸
• 英文名: 3alpha,20alpha-Dihydroxy-5beta-Pregnane 3-Glucuronide
• 别名: (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-(1-Hydroxyethyl)-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-(1-Hydroxyethyl)-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-2-Tetrahydropyrancarboxylic Acid; (3Alpha,5Beta,20S)-20-Hydroxypregnan-3-Yl Beta-D-Glucopyranosiduronic Acid
• 分子式: C₂₇H₄₄O₈
• 分子量: 496.64
• CAS 登录号: 1852-49-9
• 分子行输入简码 SMILES: [C@@H]5(O[C@@H](O[C@H]4C[C@H]3CC[C@H]2[C@@H]1CC[C@@H]([C@]1(CC[C@@H]2[C@]3(CC4)C)C)[C@@H](O)C)[C@@H]([C@H]([C@@H]5O)O)O)C(=O)O
• 国际化学标识码 InChI: 1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1
• 国际化学标识检索码 InChIKey: ZFFFJLDTCLJDHL-JQYCEVDMSA-N

物理化学性质

• 密度: 1.306g/cm³ （计算值）
• 沸点: 666.351°C at 760 mmHg （计算值）
• 闪点: 217.199°C （计算值）