2-[2-({[(1S,2R,5E,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 208790
• 分子式: C34H43N3O6
• 平均质量: 589.72172
• 单一同位素质量: 589.31518611
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N/OCC(=O)NC(C(=O)O)Cc4c[nH]c5c4cccc5)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C34H43N3O6/c1-20(38)34(42)15-12-27-25-9-8-22-17-23(10-13-32(22,2)26(25)11-14-33(27,34)3)37-43-19-30(39)36-29(31(40)41)16-21-18-35-28-7-5-4-6-24(21)28/h4-7,17-18,25-27,29,35,42H,8-16,19H2,1-3H3,(H,36,39)(H,40,41)/b37-23+/t25-,26+,27+,29?,32+,33+,34+/m1/s1
• InChIKey: WZGWQGZYNVDWMU-OKDUHELPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(1S,2R,5E,10R,11S,14R,15S)-14-acetyl-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-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-[2-({[(1S,2R,5E,10R,11S,14R,15S)-14-acetyl-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-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164264700
• PubChem CID: 16402430

理论计算性质

• Acid pKa: 4.0143304
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.819271
• LogD (pH = 7.4): 1.2427104
• Log P: 3.9621892
• 摩尔折射率: 161.4968 cm^3
• 极化性: 64.088425 Å^3
• 极化表面积: 141.08 Å^2
• 可自由旋转的化学键: 8
• 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