(4R)-4-[(2S,5R,7S,9R,10R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

• ChemBase编号: 206711
• 分子式: C24H40O5
• 平均质量: 408.5714
• 单一同位素质量: 408.28757438
• SMILES: [C@]12(C([C@H]3C([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)O)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1C2C[C@H](O)[C@]2(C1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C
• InChI: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17?,18?,19-,20+,22+,23+,24-/m1/s1
• InChIKey: BHQCQFFYRZLCQQ-AZVCFKEPSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(2S,5R,7S,9R,10R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• IUPAC传统名: (4R)-4-[(2S,5R,7S,9R,10R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid

登记号

• PubChem SID: 164262621
• PubChem CID: 16401672

理论计算性质

• Acid pKa: 4.4750123
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.4196734
• LogD (pH = 7.4): -0.346591
• Log P: 2.4824944
• 摩尔折射率: 110.7893 cm^3
• 极化性: 44.403893 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds