methyl (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]pentanoate

• ChemBase编号: 204949
• 分子式: C25H42O5
• 平均质量: 422.59798
• 单一同位素质量: 422.30322444
• 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)OC)C)C
• Canonical SMILES: COC(=O)CC[C@H]([C@H]1CCC2[C@]1(C)[C@@H](O)CC1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18?,19?,20-,21+,23+,24+,25-/m1/s1
• InChIKey: DLYVTEULDNMQAR-MIHKYMFOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (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]pentanoate
• IUPAC传统名: methyl (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]pentanoate

登记号

• PubChem SID: 164260859
• PubChem CID: 16401258

理论计算性质

• Acid pKa: 18.296339
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.628388
• LogD (pH = 7.4): 2.6283884
• Log P: 2.6283884
• 摩尔折射率: 115.5584 cm^3
• 极化性: 46.491676 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds