4-[(4R)-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]pentanamido]benzamide

• ChemBase编号: 226401
• 分子式: C31H46N2O5
• 平均质量: 526.70734
• 单一同位素质量: 526.34067258
• 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(C(=O)N)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)C(=O)N)C)C)O)C
• InChI: InChI=1S/C31H46N2O5/c1-17(4-11-27(37)33-20-7-5-18(6-8-20)29(32)38)22-9-10-23-28-24(16-26(36)31(22,23)3)30(2)13-12-21(34)14-19(30)15-25(28)35/h5-8,17,19,21-26,28,34-36H,4,9-16H2,1-3H3,(H2,32,38)(H,33,37)/t17-,19+,21-,22-,23+,24+,25-,26+,28+,30+,31-/m1/s1
• InChIKey: YXVUWMWBDPBZBZ-KOVYABEXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4R)-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]pentanamido]benzamide
• IUPAC传统名: 4-[(4R)-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]pentanamido]benzamide

登记号

• PubChem SID: 164282311
• PubChem CID: 71692342

理论计算性质

• Acid pKa: 13.560323
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 2.767436
• LogD (pH = 7.4): 2.7674365
• Log P: 2.7674367
• 摩尔折射率: 148.145 cm^3
• 极化性: 57.50788 Å^3
• 极化表面积: 132.88 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