(4R)-N-(1-methyl-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: 225933
• 分子式: C33H48N2O4
• 平均质量: 536.74522
• 单一同位素质量: 536.36140803
• 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)Nc1c2ccn(c2ccc1)C)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)Nc1cccc2c1ccn2C)C)C)O)C
• InChI: InChI=1S/C33H48N2O4/c1-19(8-11-30(39)34-26-6-5-7-27-22(26)13-15-35(27)4)23-9-10-24-31-25(18-29(38)33(23,24)3)32(2)14-12-21(36)16-20(32)17-28(31)37/h5-7,13,15,19-21,23-25,28-29,31,36-38H,8-12,14,16-18H2,1-4H3,(H,34,39)/t19-,20+,21-,23-,24+,25+,28-,29+,31+,32+,33-/m1/s1
• InChIKey: ISDWKYWXAOBBAK-HNYLIMKZSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(1-methyl-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-methylindol-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: 164281843
• PubChem CID: 71691934

理论计算性质

• Acid pKa: 13.261513
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 4.239234
• LogD (pH = 7.4): 4.239234
• Log P: 4.2392344
• 摩尔折射率: 155.0498 cm^3
• 极化性: 61.635998 Å^3
• 极化表面积: 94.72 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