2-[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]acetic acid

• ChemBase编号: 210895
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCC(=O)O)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: O=C(NCC(=O)O)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
• InChI: InChI=1S/C23H34N2O5/c1-22-9-7-15(25-30-13-20(27)24-12-21(28)29)11-14(22)3-4-16-17-5-6-19(26)23(17,2)10-8-18(16)22/h11,16-19,26H,3-10,12-13H2,1-2H3,(H,24,27)(H,28,29)/b25-15+/t16-,17-,18-,19+,22-,23-/m0/s1
• InChIKey: UMCOPRVWQAHGFW-UKGZUADWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[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]acetic acid
• IUPAC传统名: [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]acetic acid

登记号

• PubChem SID: 164266805
• PubChem CID: 16403542

理论计算性质

• Acid pKa: 3.2251053
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.13605615
• LogD (pH = 7.4): -1.247219
• Log P: 1.3500086
• 摩尔折射率: 111.6219 cm^3
• 极化性: 43.73952 Å^3
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds