(4R)-N-(4-acetamidophenyl)-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: 225231
• 分子式: C32H48N2O5
• 平均质量: 540.73392
• 单一同位素质量: 540.35632265
• 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)Nc1ccc(NC(=O)C)cc1)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)Nc1ccc(cc1)NC(=O)C)C)C)O)C
• InChI: InChI=1S/C32H48N2O5/c1-18(5-12-29(39)34-22-8-6-21(7-9-22)33-19(2)35)24-10-11-25-30-26(17-28(38)32(24,25)4)31(3)14-13-23(36)15-20(31)16-27(30)37/h6-9,18,20,23-28,30,36-38H,5,10-17H2,1-4H3,(H,33,35)(H,34,39)/t18-,20+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
• InChIKey: JUCFOMBAZKCWTF-DBUMTQGESA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(4-acetamidophenyl)-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-(4-acetamidophenyl)-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: 164281141
• PubChem CID: 56723773

理论计算性质

• Acid pKa: 14.118274
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 3.1545064
• LogD (pH = 7.4): 3.1545067
• Log P: 3.1545067
• 摩尔折射率: 153.9296 cm^3
• 极化性: 59.55093 Å^3
• 极化表面积: 118.89 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