(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-(propan-2-yl)-1H-indol-4-yl]pentanamide

• ChemBase编号: 225919
• 分子式: C35H52N2O3
• 平均质量: 548.79898
• 单一同位素质量: 548.39779353
• 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)C(C)C)ccc1)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)Nc1cccc2c1ccn2C(C)C)C)C)C
• InChI: InChI=1S/C35H52N2O3/c1-21(2)37-18-16-26-30(7-6-8-31(26)37)36-33(40)14-9-22(3)27-12-13-28-25-11-10-23-19-24(38)15-17-34(23,4)29(25)20-32(39)35(27,28)5/h6-8,16,18,21-25,27-29,32,38-39H,9-15,17,19-20H2,1-5H3,(H,36,40)/t22-,23-,24-,25+,27-,28+,29+,32+,34+,35-/m1/s1
• InChIKey: ABVJACINIDDRSE-ICXCINATSA-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-(propan-2-yl)-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-isopropylindol-4-yl)pentanamide

登记号

• PubChem SID: 164281829
• PubChem CID: 71691926

理论计算性质

• Acid pKa: 13.260909
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 6.321382
• LogD (pH = 7.4): 6.3213816
• Log P: 6.321382
• 摩尔折射率: 162.6247 cm^3
• 极化性: 64.72177 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 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