(4R)-N-[1-(2-methylpropyl)-1H-indol-4-yl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 226220
• 分子式: C36H54N2O4
• 平均质量: 578.82496
• 单一同位素质量: 578.40835822
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1c2c(n(cc2)CC(C)C)ccc1)C)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C
• InChI: InChI=1S/C36H54N2O4/c1-21(2)20-38-16-14-25-29(7-6-8-30(25)38)37-33(42)12-9-22(3)26-10-11-27-34-28(19-32(41)36(26,27)5)35(4)15-13-24(39)17-23(35)18-31(34)40/h6-8,14,16,21-24,26-28,31-32,34,39-41H,9-13,15,17-20H2,1-5H3,(H,37,42)/t22-,23+,24-,26-,27+,28+,31-,32+,34+,35+,36-/m1/s1
• InChIKey: KZBRZRBWLZLZBR-RFYYZZKUSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-[1-(2-methylpropyl)-1H-indol-4-yl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-[1-(2-methylpropyl)indol-4-yl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164282130
• PubChem CID: 71692184

理论计算性质

• Acid pKa: 13.261184
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 5.483537
• LogD (pH = 7.4): 5.483537
• Log P: 5.4835377
• 摩尔折射率: 168.794 cm^3
• 极化性: 67.16711 Å^3
• 极化表面积: 94.72 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