N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-({[(2R,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamide

• ChemBase编号: 190257
• 分子式: C38H52N2O4
• 平均质量: 600.83048
• 单一同位素质量: 600.39270815
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCC3(CC(OCC3)(C)C)c3ccccc3)/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)NCCC3(CCOC(C3)(C)C)c3ccccc3)/CC[C@]12C
• InChI: InChI=1S/C38H52N2O4/c1-6-38(42)19-16-32-30-13-12-28-24-29(14-17-35(28,4)31(30)15-18-36(32,38)5)40-44-25-33(41)39-22-20-37(27-10-8-7-9-11-27)21-23-43-34(2,3)26-37/h1,7-11,24,30-32,42H,12-23,25-26H2,2-5H3,(H,39,41)/t30?,31?,32?,35-,36-,37?,38-/m0/s1
• InChIKey: LGDIDFRWJWLEEK-MEXPIOKGSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-({[(2R,14R,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)acetamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-({[(2R,14R,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)acetamide

登记号

• PubChem SID: 164246167
• PubChem CID: 16397475

理论计算性质

• Acid pKa: 15.356057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.713564
• LogD (pH = 7.4): 5.71877
• Log P: 5.718837
• 摩尔折射率: 174.6057 cm^3
• 极化性: 68.21818 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E Isomers & Diastereomers
• 分类: Rare Derivatives of Natural Compounds