2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 207370
• 分子式: C32H41N3O3
• 平均质量: 515.68624
• 单一同位素质量: 515.31479219
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCc3c[nH]c4c3cccc4)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H41N3O3/c1-30-14-10-23(35-38-20-29(36)33-17-13-21-19-34-28-7-5-4-6-24(21)28)18-22(30)8-9-25-26(30)11-15-31(2)27(25)12-16-32(31,3)37/h4-7,10,14,18-19,25-27,34,37H,8-9,11-13,15-17,20H2,1-3H3,(H,33,36)/t25?,26?,27?,30-,31-,32-/m0/s1
• InChIKey: RVZSSVZDUJZMCW-VBTNXUGPSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164263280
• PubChem CID: 16401827

理论计算性质

• Acid pKa: 15.2526
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.0144706
• LogD (pH = 7.4): 5.0375743
• Log P: 5.037877
• 摩尔折射率: 151.7229 cm^3
• 极化性: 59.594036 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: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds