5-[2-({[(1S,2R,5E,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic acid

• ChemBase编号: 208421
• 分子式: C26H40N2O5
• 平均质量: 460.6062
• 单一同位素质量: 460.29372239
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCCCC(=O)O)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: O=C(CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C)NCCCCC(=O)O
• InChI: InChI=1S/C26H40N2O5/c1-25-12-10-18(28-33-16-23(30)27-14-4-3-5-24(31)32)15-17(25)6-7-19-20-8-9-22(29)26(20,2)13-11-21(19)25/h15,19-22,29H,3-14,16H2,1-2H3,(H,27,30)(H,31,32)/b28-18+/t19-,20-,21-,22+,25-,26-/m0/s1
• InChIKey: YVWODNONGPVXJE-LPGRUMAFSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({[(1S,2R,5E,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic acid
• IUPAC传统名: 5-[2-({[(1S,2R,5E,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic acid

登记号

• PubChem SID: 164264331
• PubChem CID: 16402240

理论计算性质

• Acid pKa: 4.2437162
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7054695
• LogD (pH = 7.4): 0.0161271
• Log P: 2.6948504
• 摩尔折射率: 125.6773 cm^3
• 极化性: 49.244934 Å^3
• 极化表面积: 108.22 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