4-methyl-2-(3-methyl-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]formamido}butanamido)pentanoic acid

• ChemBase编号: 193673
• 分子式: C23H38N2O9
• 平均质量: 486.55582
• 单一同位素质量: 486.25773081
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)C(C)C)OC(O2)(C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C(C(C)C)NC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)C
• InChI: InChI=1S/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29)/t12?,13?,14-,15+,16+,17-,21-/m1/s1
• InChIKey: ZZHGKGQIPZGFLE-MHUIHLGLSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(3-methyl-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}butanamido)pentanoic acid
• IUPAC传统名: 4-methyl-2-(3-methyl-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}butanamido)pentanoic acid

登记号

• PubChem SID: 164249583
• PubChem CID: 16398160

理论计算性质

• Acid pKa: 3.7422974
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.10321168
• LogD (pH = 7.4): -1.4267887
• Log P: 1.8611519
• 摩尔折射率: 117.4688 cm^3
• 极化性: 47.50923 Å^3
• 极化表面积: 141.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds