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

• ChemBase编号: 200325
• 分子式: C33H43N3O3
• 平均质量: 529.71282
• 单一同位素质量: 529.33044225
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NCCc5[nH]c6c(c5)cccc6)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NCCc1cc2c([nH]1)cccc2)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C33H43N3O3/c1-21(37)27-10-11-28-26-9-8-23-19-25(12-15-32(23,2)29(26)13-16-33(27,28)3)36-39-20-31(38)34-17-14-24-18-22-6-4-5-7-30(22)35-24/h4-7,18-19,26-29,35H,8-17,20H2,1-3H3,(H,34,38)/t26?,27?,28?,29?,32-,33+/m0/s1
• InChIKey: AFMDVWTXOYCNIM-HDVWNERHSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,15S)-14-acetyl-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-2-yl)ethyl]acetamide
• IUPAC传统名: 2-({[(2R,15S)-14-acetyl-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-2-yl)ethyl]acetamide

登记号

• PubChem SID: 164256235
• PubChem CID: 71753165

理论计算性质

• Acid pKa: 15.247048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.2238636
• LogD (pH = 7.4): 5.233829
• Log P: 5.233958
• 摩尔折射率: 154.2548 cm^3
• 极化性: 61.127773 Å^3
• 极化表面积: 83.55 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
• 分类: Derivatives & analogs of Natural Compounds