(4R)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 226319
• 分子式: C34H49ClN2O3
• 平均质量: 569.21746
• 单一同位素质量: 568.34317112
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCc1c[nH]c2c1cc(Cl)cc2)C)C)C
• InChI: InChI=1S/C34H49ClN2O3/c1-20(4-11-32(40)36-15-13-21-19-37-30-10-6-23(35)17-26(21)30)27-8-9-28-25-7-5-22-16-24(38)12-14-33(22,2)29(25)18-31(39)34(27,28)3/h6,10,17,19-20,22,24-25,27-29,31,37-39H,4-5,7-9,11-16,18H2,1-3H3,(H,36,40)/t20-,22-,24-,25+,27-,28+,29+,31+,33+,34-/m1/s1
• InChIKey: PTNHAYAXDAXDHY-BOCSTNQWSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164282229
• PubChem CID: 71692267

理论计算性质

• Acid pKa: 15.302001
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 5.9239316
• LogD (pH = 7.4): 5.9239335
• Log P: 5.9239335
• 摩尔折射率: 161.1746 cm^3
• 极化性: 64.809326 Å^3
• 极化表面积: 85.35 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

• 分类: Derivatives & analogs of Natural Compounds