ethyl 2-[2-({[(2R,5Z,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-hydroxy-3-phenylpropanoate

• ChemBase编号: 190049
• 分子式: C34H44N2O6
• 平均质量: 576.72296
• 单一同位素质量: 576.31993714
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)OCC)C(c3ccccc3)O)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: CCOC(=O)C(C(c1ccccc1)O)NC(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C
• InChI: InChI=1S/C34H44N2O6/c1-5-34(40)19-16-27-25-13-12-23-20-24(14-17-32(23,3)26(25)15-18-33(27,34)4)36-42-21-28(37)35-29(31(39)41-6-2)30(38)22-10-8-7-9-11-22/h1,7-11,20,25-27,29-30,38,40H,6,12-19,21H2,2-4H3,(H,35,37)/b36-24-/t25?,26?,27?,29?,30?,32-,33-,34+/m0/s1
• InChIKey: IQENTYZAPUXXJH-IWCRZDMDSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-({[(2R,5Z,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-hydroxy-3-phenylpropanoate
• IUPAC传统名: ethyl 2-[2-({[(2R,5Z,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-hydroxy-3-phenylpropanoate

登记号

• PubChem SID: 164245959
• PubChem CID: 16397423

理论计算性质

• Acid pKa: 11.811499
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.081232
• LogD (pH = 7.4): 4.086134
• Log P: 4.086212
• 摩尔折射率: 158.9298 cm^3
• 极化性: 62.279026 Å^3
• 极化表面积: 117.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

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