2-{2-[2-({[(2S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ylidene]amino}oxy)acetamido]acetamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 186633
• 分子式: C34H46N4O6
• 平均质量: 606.75224
• 单一同位素质量: 606.34173521
• SMILES: [C@]12(C3C(C4[C@](CC3)([C@@H](CC4)O)C)CCC1CC(=NOCC(=O)NCC(=O)NC(C(=O)O)Cc1c[nH]c3c1cccc3)CC2)C
• Canonical SMILES: O=C(NCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)CON=C1CC[C@]2(C(C1)CCC1C2CC[C@]2(C1CC[C@H]2O)C)C
• InChI: InChI=1S/C34H46N4O6/c1-33-13-11-22(16-21(33)7-8-24-25-9-10-29(39)34(25,2)14-12-26(24)33)38-44-19-31(41)36-18-30(40)37-28(32(42)43)15-20-17-35-27-6-4-3-5-23(20)27/h3-6,17,21,24-26,28-29,35,39H,7-16,18-19H2,1-2H3,(H,36,41)(H,37,40)(H,42,43)/t21?,24?,25?,26?,28?,29-,33+,34+/m1/s1
• InChIKey: YDSNQFWQNLJZJS-ITNBFQOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({[(2S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]amino}oxy)acetamido]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-{2-[2-({[(2S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]amino}oxy)acetamido]acetamido}-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164242543
• PubChem CID: 71753103

理论计算性质

• Acid pKa: 3.8142486
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 1.6449442
• LogD (pH = 7.4): 0.10826679
• Log P: 3.046716
• 摩尔折射率: 163.7981 cm^3
• 极化性: 65.4737 Å^3
• 极化表面积: 153.11 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: Z/E & Diastereomers
• 分类: Derivatives & analogs of Natural Compounds