(4R)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-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: 226402
• 分子式: C34H49ClN2O4
• 平均质量: 585.21686
• 单一同位素质量: 584.33808574
• 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)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]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCc1c[nH]c2c1cc(Cl)cc2)C)C)O)C
• InChI: InChI=1S/C34H49ClN2O4/c1-19(4-9-31(41)36-13-11-20-18-37-28-8-5-22(35)16-24(20)28)25-6-7-26-32-27(17-30(40)34(25,26)3)33(2)12-10-23(38)14-21(33)15-29(32)39/h5,8,16,18-19,21,23,25-27,29-30,32,37-40H,4,6-7,9-15,17H2,1-3H3,(H,36,41)/t19-,21+,23-,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1
• InChIKey: ZTQLLBAVFFLPDZ-QZLFNBBVSA-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,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-[2-(5-chloro-1H-indol-3-yl)ethyl]-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: 164282312
• PubChem CID: 71692343

理论计算性质

• Acid pKa: 15.217272
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): 4.6151667
• LogD (pH = 7.4): 4.615169
• Log P: 4.615169
• 摩尔折射率: 162.7671 cm^3
• 极化性: 65.423874 Å^3
• 极化表面积: 105.58 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