(4R)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 223605
• 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](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCc1c[nH]c2c1cc(Cl)cc2)C)C)O)C
• InChI: InChI=1S/C34H49ClN2O3/c1-20(4-9-31(40)36-15-12-21-19-37-29-8-5-23(35)18-25(21)29)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-24(38)16-22(33)17-30(32)39/h5,8,18-20,22,24,26-28,30,32,37-39H,4,6-7,9-17H2,1-3H3,(H,36,40)/t20-,22+,24-,26-,27+,28+,30+,32+,33+,34-/m1/s1
• InChIKey: AFXLXDUADRFONT-RVDAMIAUSA-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,7S,9S,10R,11S,14R,15R)-5,9-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,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164279515
• PubChem CID: 49652355

理论计算性质

• Acid pKa: 15.27377
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 5.8459783
• LogD (pH = 7.4): 5.84598
• Log P: 5.84598
• 摩尔折射率: 161.2516 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