[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-棕榈酰氧基-2,6,6-三甲基-1-环己烯基]-3,7,12,16-四甲基十八碳-1,3,5,7,9,11,13,15,17-九烯基]-3,5,5-三甲基-1-环己-3-烯基]十六烷酸酯
[CAS# 144-67-2]

基本信息

• 产品名称: [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-棕榈酰氧基-2,6,6-三甲基-1-环己烯基]-3,7,12,16-四甲基十八碳-1,3,5,7,9,11,13,15,17-九烯基]-3,5,5-三甲基-1-环己-3-烯基]十六烷酸酯
• 英文名: [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-Hexadecanoyloxy-2,6,6-Trimethyl-1-Cyclohexenyl]-3,7,12,16-Tetramethyloctadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]-3,5,5-Trimethyl-1-Cyclohex-3-Enyl] Hexadecanoate
• 别名: [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-Hexadecanoyloxy-2,6,6-Trimethyl-1-Cyclohexenyl]-3,7,12,16-Tetramethyl-Octadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]-3,5,5-Trimethyl-1-Cyclohex-3-Enyl] Hexadecanoate; Hexadecanoic Acid [(1R)-3,5,5-Trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-Tetramethyl-18-[(4R)-2,6,6-Trimethyl-4-(1-Oxohexadecoxy)-1-Cyclohexenyl]Octadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]-1-Cyclohex-3-Enyl] Ester; Palmitic Acid [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-Hexadecanoyloxy-2,6,6-Trimethyl-1-Cyclohexenyl]-3,7,12,16-Tetramethyl-Octadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]-3,5,5-Trimethyl-1-Cyclohex-3-Enyl] Ester
• 分子式: C₇₂H₁₁₆O₄
• 分子量: 1045.71
• CAS 登录号: 144-67-2
• EINECS 登录号: 205-635-9
• 分子行输入简码 SMILES: [C@H]1(CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C)C)C)C)C)C)OC(=O)CCCCCCCCCCCCCCC
• 国际化学标识码 InChI: 1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1
• 国际化学标识检索码 InChIKey: XACHQDDXHDTRLX-XLVVAOPESA-N

物理化学性质

• 密度: 0.962g/cm³ （计算值）
• 沸点: 956.443°C at 760 mmHg （计算值）
• 闪点: 462.11°C （计算值）

参考文献

• (1): Benjamin Z. Stanton and Lee F. Peng. Small-molecule modulators of the Sonic Hedgehog signaling pathway, Mol. Biosyst., 2010, 6, 44.