(2S,4Z,7Z)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl (2S)-2-formamido-4-methylpentanoate

• ChemBase编号: 172341
• 分子式: C29H49NO5
• 平均质量: 491.70306
• 单一同位素质量: 491.36107367
• SMILES: [C@@H]1([C@H](C(=O)O1)CCCCCC)C[C@H](C/C=C\C/C=C\CCCCC)OC(=O)[C@H](CC(C)C)NC=O
• Canonical SMILES: CCCCC/C=C\C/C=C\C[C@@H](C[C@@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
• InChI: InChI=1S/C29H49NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h12-13,15-16,22-27H,5-11,14,17-21H2,1-4H3,(H,30,31)/b13-12-,16-15-/t24-,25+,26-,27-/m0/s1
• InChIKey: OQMAKWGYQLJJIA-MJASSXQFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4Z,7Z)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl (2S)-2-formamido-4-methylpentanoate
• IUPAC传统名: (2S,4Z,7Z)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl (2S)-2-formamido-4-methylpentanoate
• 别名: N-Formyl-L-leucine (1S,3Z,6Z)-1-[[(2S,3S)-3-Hexyl-4-oxo-2-oxetanyl]methyl]-3,6-dodecadien-1-yl Ester; N-Formyl-L-leucine [2S-[2α(1R*,3Z,6Z),3β]]-1-[(3-Hexyl-4-oxo-2-oxetanyl)methyl]-3,6-dodecadienyl Ester; (-)-Lipstatin; Lipstatin

登记号

• CAS号: 96829-59-3
• PubChem SID: 164228251
• PubChem CID: 71749817

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: 12.728423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.3827343
• LogD (pH = 7.4): 7.382733
• Log P: 7.3827343
• 摩尔折射率: 142.1775 cm^3
• 极化性: 55.665848 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 21

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Thick Yellow Oil

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - L468800

Lipstatin, a potent inhibitor of the pancreas lipase, is reported to be useful in the treatment and/or prevention of obesity and related diseases.

参考文献

• Derosa, G, et al.: Curr. Therap. Res., 63, 621 (2002)
• Skinner, D., et al.: J. Bacteriol., 177, 183 (2002)