(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-(3-acetamidophenyl)pentanamide

• ChemBase编号: 224521
• 分子式: C32H48N2O4
• 平均质量: 524.73452
• 单一同位素质量: 524.36140803
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)Nc1cc(NC(=O)C)ccc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1cccc(c1)NC(=O)C)C)C)O)C
• InChI: InChI=1S/C32H48N2O4/c1-19(8-11-29(38)34-23-7-5-6-22(18-23)33-20(2)35)25-9-10-26-30-27(13-15-32(25,26)4)31(3)14-12-24(36)16-21(31)17-28(30)37/h5-7,18-19,21,24-28,30,36-37H,8-17H2,1-4H3,(H,33,35)(H,34,38)/t19-,21+,24-,25-,26+,27+,28+,30+,31+,32-/m1/s1
• InChIKey: DGKFLYBPEZZGGV-AOQYDMNASA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(3-acetamidophenyl)pentanamide
• IUPAC传统名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(3-acetamidophenyl)pentanamide

登记号

• PubChem SID: 164280431
• PubChem CID: 52994307

理论计算性质

• Acid pKa: 13.682154
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 4.385318
• LogD (pH = 7.4): 4.385318
• Log P: 4.385318
• 摩尔折射率: 152.4141 cm^3
• 极化性: 58.925785 Å^3
• 极化表面积: 98.66 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