2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 209422
• 分子式: C33H43N3O4
• 平均质量: 545.71222
• 单一同位素质量: 545.32535687
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NCCc4c[nH]c5c4cccc5)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H43N3O4/c1-21(37)33(39)16-12-28-26-9-8-23-18-24(10-14-31(23,2)27(26)11-15-32(28,33)3)36-40-20-30(38)34-17-13-22-19-35-29-7-5-4-6-25(22)29/h4-7,18-19,26-28,35,39H,8-17,20H2,1-3H3,(H,34,38)/t26-,27+,28+,31+,32+,33+/m1/s1
• InChIKey: AMCGLWBXMGUNLP-LNPWAVATSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-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-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-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-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164265332
• PubChem CID: 71753223

理论计算性质

• Acid pKa: 12.698493
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.7871766
• LogD (pH = 7.4): 4.7951283
• Log P: 4.795233
• 摩尔折射率: 155.6669 cm^3
• 极化性: 61.734215 Å^3
• 极化表面积: 103.78 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