2-({[(1S,2R,5Z,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 209379
• 分子式: C33H41N3O3
• 平均质量: 527.69694
• 单一同位素质量: 527.31479219
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NCCc3c[nH]c4c3cccc4)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C/C(=N\OCC(=O)NCCc3c[nH]c4c3cccc4)/CC[C@]12C
• InChI: InChI=1S/C33H41N3O3/c1-4-33(38)17-13-28-26-10-9-23-19-24(11-15-31(23,2)27(26)12-16-32(28,33)3)36-39-21-30(37)34-18-14-22-20-35-29-8-6-5-7-25(22)29/h1,5-8,19-20,26-28,35,38H,9-18,21H2,2-3H3,(H,34,37)/b36-24-/t26-,27+,28+,31+,32+,33-/m1/s1
• InChIKey: VPZQQMZIGOADDZ-KEGZVUPBSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,2R,5Z,10R,11S,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)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-({[(1S,2R,5Z,10R,11S,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)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164265289
• PubChem CID: 16402749

理论计算性质

• Acid pKa: 15.274664
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.903784
• LogD (pH = 7.4): 4.911233
• Log P: 4.911329
• 摩尔折射率: 153.4612 cm^3
• 极化性: 60.575054 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 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
• 分类: Derivatives & analogs of Natural Compounds