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)-N-{2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethyl}acetamide

• ChemBase编号: 190214
• 分子式: C40H57N3O4
• 平均质量: 643.89828
• 单一同位素质量: 643.43490732
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCC3(CC(N(CC3C)C)C)c3ccc(cc3)OC)/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(CC(C)N(CC3C)C)c3ccc(cc3)OC)/CC[C@]12C
• InChI: InChI=1S/C40H57N3O4/c1-8-40(45)20-17-35-33-14-11-30-23-31(15-18-37(30,4)34(33)16-19-38(35,40)5)42-47-26-36(44)41-22-21-39(24-28(3)43(6)25-27(39)2)29-9-12-32(46-7)13-10-29/h1,9-10,12-13,23,27-28,33-35,45H,11,14-22,24-26H2,2-7H3,(H,41,44)/t27?,28?,33?,34?,35?,37-,38-,39?,40-/m0/s1
• InChIKey: SWIPWMRPXBNGGV-DVZURLHBSA-N

名称和登记号

名称

• IUPAC标准名: 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)-N-{2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethyl}acetamide
• IUPAC传统名: 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)-N-{2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethyl}acetamide

登记号

• PubChem SID: 164246124
• PubChem CID: 16397460

理论计算性质

• Acid pKa: 15.320358
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.290317
• LogD (pH = 7.4): 3.4762359
• Log P: 5.7111816
• 摩尔折射率: 187.8779 cm^3
• 极化性: 73.412926 Å^3
• 极化表面积: 83.39 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: Z/E Isomers
• 分类: Rare Derivatives of Natural Compounds