methyl 2-[2-({[(2R,5E,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-(1H-indol-3-yl)propanoate

• ChemBase编号: 187612
• 分子式: C35H43N3O5
• 平均质量: 585.73302
• 单一同位素质量: 585.32027149
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)Cc3c[nH]c4c3cccc4)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)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/C35H43N3O5/c1-5-35(41)17-14-28-26-11-10-23-19-24(12-15-33(23,2)27(26)13-16-34(28,35)3)38-43-21-31(39)37-30(32(40)42-4)18-22-20-36-29-9-7-6-8-25(22)29/h1,6-9,19-20,26-28,30,36,41H,10-18,21H2,2-4H3,(H,37,39)/b38-24+/t26?,27?,28?,30?,33-,34-,35+/m0/s1
• InChIKey: YKZBFGQDLNMSMA-HAOQBBCMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({[(2R,5E,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-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl 2-[2-({[(2R,5E,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-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164243522
• PubChem CID: 16396867

理论计算性质

• Acid pKa: 12.174142
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.741514
• LogD (pH = 7.4): 4.747084
• Log P: 4.7471623
• 摩尔折射率: 164.0602 cm^3
• 极化性: 65.00887 Å^3
• 极化表面积: 113.01 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: E/Z Isomers (2:3)
• 分类: Derivatives & analogs of Natural Compounds