(4R)-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]-N-[1-(2-methylpropyl)-1H-indol-4-yl]pentanamide

• ChemBase编号: 226202
• 分子式: C36H54N2O3
• 平均质量: 562.82556
• 单一同位素质量: 562.4134436
• 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)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]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C)C
• InChI: InChI=1S/C36H54N2O3/c1-22(2)21-38-18-16-27-31(7-6-8-32(27)38)37-34(41)14-9-23(3)28-12-13-29-26-11-10-24-19-25(39)15-17-35(24,4)30(26)20-33(40)36(28,29)5/h6-8,16,18,22-26,28-30,33,39-40H,9-15,17,19-21H2,1-5H3,(H,37,41)/t23-,24-,25-,26+,28-,29+,30+,33+,35+,36-/m1/s1
• InChIKey: JSMPVYKPGQZCIX-CSGPMMRFSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-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]-N-[1-(2-methylpropyl)-1H-indol-4-yl]pentanamide
• IUPAC传统名: (4R)-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]-N-[1-(2-methylpropyl)indol-4-yl]pentanamide

登记号

• PubChem SID: 164282112
• PubChem CID: 71692168

理论计算性质

• Acid pKa: 13.261184
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 6.792302
• LogD (pH = 7.4): 6.7923017
• Log P: 6.7923026
• 摩尔折射率: 167.2015 cm^3
• 极化性: 66.56694 Å^3
• 极化表面积: 74.49 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