ethyl 2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate

• ChemBase编号: 200111
• 分子式: C34H46N2O6
• 平均质量: 578.73884
• 单一同位素质量: 578.3355872
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)OCC)Cc5ccc(cc5)O)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)O)NC(=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C34H46N2O6/c1-5-41-32(40)30(18-22-6-9-25(38)10-7-22)35-31(39)20-42-36-24-14-16-33(3)23(19-24)8-11-26-28-13-12-27(21(2)37)34(28,4)17-15-29(26)33/h6-7,9-10,19,26-30,38H,5,8,11-18,20H2,1-4H3,(H,35,39)/t26?,27?,28?,29?,30?,33-,34+/m0/s1
• InChIKey: GUYZSCCGONIRKK-LUUSOGJVSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate
• IUPAC传统名: ethyl 2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate

登记号

• PubChem SID: 164256021
• PubChem CID: 71753163

理论计算性质

• Acid pKa: 9.502492
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.3263564
• LogD (pH = 7.4): 5.3294935
• Log P: 5.332972
• 摩尔折射率: 160.5089 cm^3
• 极化性: 62.81591 Å^3
• 极化表面积: 114.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

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