2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylpentanoic acid

• ChemBase编号: 208571
• 分子式: C29H42N2O5
• 平均质量: 498.65418
• 单一同位素质量: 498.30937245
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)C(CC)C)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C#C)C)C)C
• InChI: InChI=1S/C29H42N2O5/c1-6-18(3)25(26(33)34)30-24(32)17-36-31-20-10-13-27(4)19(16-20)8-9-21-22(27)11-14-28(5)23(21)12-15-29(28,35)7-2/h2,16,18,21-23,25,35H,6,8-15,17H2,1,3-5H3,(H,30,32)(H,33,34)/t18?,21-,22+,23+,25?,27+,28+,29-/m1/s1
• InChIKey: INPMONBEAXDEKQ-CVQDOTJJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylpentanoic acid
• IUPAC传统名: 2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylpentanoic acid

登记号

• PubChem SID: 164264481
• PubChem CID: 71753204

理论计算性质

• Acid pKa: 3.9974465
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.4753706
• LogD (pH = 7.4): 0.91781193
• Log P: 3.623153
• 摩尔折射率: 137.1822 cm^3
• 极化性: 53.664513 Å^3
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds