2-({[(2R,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-hydroxy-2-(6-methylpyridin-3-yl)ethyl]acetamide

• ChemBase编号: 189486
• 分子式: C31H41N3O4
• 平均质量: 519.67494
• 单一同位素质量: 519.30970681
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCC(c3cnc(cc3)C)O)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NCC(c3ccc(nc3)C)O)/CC[C@]12C
• InChI: InChI=1S/C31H41N3O4/c1-5-31(37)15-12-26-24-9-8-22-16-23(10-13-29(22,3)25(24)11-14-30(26,31)4)34-38-19-28(36)33-18-27(35)21-7-6-20(2)32-17-21/h1,6-7,16-17,24-27,35,37H,8-15,18-19H2,2-4H3,(H,33,36)/t24?,25?,26?,27?,29-,30-,31+/m0/s1
• InChIKey: DOWDVINPHQCBPO-SLYGELTMSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,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-hydroxy-2-(6-methylpyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-({[(2R,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-hydroxy-2-(6-methylpyridin-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164245396
• PubChem CID: 71753128

理论计算性质

• Acid pKa: 13.548068
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5691645
• LogD (pH = 7.4): 2.803226
• Log P: 2.8072681
• 摩尔折射率: 146.0168 cm^3
• 极化性: 56.846466 Å^3
• 极化表面积: 104.04 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: Z/E & Diastereomers
• 分类: Derivatives & analogs of Natural Compounds