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

• ChemBase编号: 210108
• 分子式: C35H45N3O5
• 平均质量: 587.7489
• 单一同位素质量: 587.33592156
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)OC)Cc5c[nH]c6c5cccc6)CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C35H45N3O5/c1-21(39)27-11-12-28-26-10-9-23-18-24(13-15-34(23,2)29(26)14-16-35(27,28)3)38-43-20-32(40)37-31(33(41)42-4)17-22-19-36-30-8-6-5-7-25(22)30/h5-8,18-19,26-29,31,36H,9-17,20H2,1-4H3,(H,37,40)/t26-,27+,28-,29-,31?,34-,35+/m0/s1
• InChIKey: KNVVNPTUMKQDSI-YXALSXGWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl 2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164266018
• PubChem CID: 71753233

理论计算性质

• Acid pKa: 12.174142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.3711357
• LogD (pH = 7.4): 5.3783917
• Log P: 5.3784914
• 摩尔折射率: 164.8659 cm^3
• 极化性: 65.5595 Å^3
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

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