4-[(5S)-7-[(2R,3S,4S,5S)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione

• ChemBase编号: 127906
• 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@H](/C(=C/[C@@H](C(=O)CCCC2CC(=O)NC(=O)C2)C)/C)OC(=O)C=CCCC=C[C@@H]([C@H]1O)OC
• Canonical SMILES: CO[C@H]1C=CCCC=CC(=O)O[C@H]([C@H]([C@@H]1O)C)/C(=C/[C@@H](C(=O)CCCC1CC(=O)NC(=O)C1)C)/C
• InChI: InChI=1S/C27H39NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/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-/m0/s1
• InChIKey: TYTDEHCAAKKYOG-PJSZUTIQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5S)-7-[(2R,3S,4S,5S)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione
• IUPAC传统名: 4-[(5S)-7-[(2R,3S,4S,5S)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione
• 别名: Isomigrastatin

登记号

• CAS号: 415952-70-4
• PubChem SID: 162222223
• PubChem CID: 15940571
• 维基百科标题: Isomigrastatin

理论计算性质

• Acid pKa: 11.796123
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2675862
• LogD (pH = 7.4): 3.2675693
• Log P: 3.2675865
• 摩尔折射率: 134.1621 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: 8
• 里宾斯基五规则: true