(4R)-N-(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: 226366
• 分子式: C32H46N2O4
• 平均质量: 522.71864
• 单一同位素质量: 522.34575796
• 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([nH]cc2)ccc1)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)Nc1cccc2c1cc[nH]2)C)C)O)C
• InChI: InChI=1S/C32H46N2O4/c1-18(7-10-29(38)34-26-6-4-5-25-21(26)12-14-33-25)22-8-9-23-30-24(17-28(37)32(22,23)3)31(2)13-11-20(35)15-19(31)16-27(30)36/h4-6,12,14,18-20,22-24,27-28,30,33,35-37H,7-11,13,15-17H2,1-3H3,(H,34,38)/t18-,19+,20-,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1
• InChIKey: NWOITXVIARPEPS-ZHYGPXSLSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(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-(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

登记号

• PubChem SID: 164282276
• PubChem CID: 71692307

理论计算性质

• Acid pKa: 13.264615
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): 4.015558
• LogD (pH = 7.4): 4.015558
• Log P: 4.0155582
• 摩尔折射率: 150.1531 cm^3
• 极化性: 59.87424 Å^3
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 5
• 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