4-[(5S)-5-[(2R,5R,6S,7S)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione

• ChemBase编号: 128404
• 分子式: C27H39NO7
• 平均质量: 489.60106
• 单一同位素质量: 489.27265259
• SMILES: C[C@@H]1/C=C(\[C@H](OC(=O)/C=C/CC/C=C/[C@@H]([C@H]1O)OC)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)/C
• Canonical SMILES: CO[C@H]1/C=C/CC/C=C/C(=O)O[C@@H](/C(=C\[C@H]([C@@H]1O)C)/C)[C@@H](C(=O)CCCC1CC(=O)NC(=O)C1)C
• InChI: InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/t17-,19-,22+,26+,27+/m1/s1
• InChIKey: OGYMUMAKGYYNHV-IALWSJQVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5S)-5-[(2R,5R,6S,7S)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
• IUPAC传统名: 4-[(5S)-5-[(2R,5R,6S,7S)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
• 别名: Migrastatin

登记号

• PubChem SID: 162222711
• PubChem CID: 11016431
• CHEMBL: 474321
• Chemspider ID: 21106454
• 维基百科标题: Migrastatin

理论计算性质

• Acid pKa: 11.796461
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.381937
• LogD (pH = 7.4): 3.38192
• Log P: 3.3819373
• 摩尔折射率: 134.1069 cm^3
• 极化性: 51.74242 Å^3
• 极化表面积: 119.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true