4-(3,6-二羟基-10,13-二甲基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊并[a]菲-17-基)戊酸
[CAS# 668-49-5]

基本信息

• 产品名称: 4-(3,6-二羟基-10,13-二甲基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊并[a]菲-17-基)戊酸
• 英文名: 4-(3,6-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)Pentanoic Acid
• 别名: 4-(3,6-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; Nsc18166; Nciopen2_007753
• 分子式: C₂₄H₄₀O₄
• 分子量: 392.58
• CAS 登录号: 668-49-5
• 分子行输入简码 SMILES: C(C(C4C3(C(C2C(C1(C(CC(O)CC1)C(C2)O)C)CC3)CC4)C)C)CC(=O)O
• 国际化学标识码 InChI: 1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)
• 国际化学标识检索码 InChIKey: DGABKXLVXPYZII-UHFFFAOYSA-N

物理化学性质

• 密度: 1.129g/cm³ （计算值）
• 沸点: 547.148°C at 760 mmHg （计算值）
• 闪点: 298.768°C （计算值）

参考文献

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493