(2R,5R,7R,8S,10R,14S,15S)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl acetate

• ChemBase编号: 204542
• 分子式: C21H34O4
• 平均质量: 350.49226
• 单一同位素质量: 350.24570957
• SMILES: [C@]12(C3[C@H](C4[C@@]([C@@H](OC(=O)C)CC4)(CC3)C)C[C@@H]([C@@H]1C[C@@H](CC2)O)O)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1C2CC[C@]2(C1CC[C@@H]2OC(=O)C)C)C
• InChI: InChI=1S/C21H34O4/c1-12(22)25-19-5-4-15-14-11-18(24)17-10-13(23)6-8-20(17,2)16(14)7-9-21(15,19)3/h13-19,23-24H,4-11H2,1-3H3/t13-,14+,15?,16?,17+,18+,19+,20-,21+/m1/s1
• InChIKey: HPRROXHWAYOSLI-ZYMAFRJKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R,7R,8S,10R,14S,15S)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate
• IUPAC传统名: (2R,5R,7R,8S,10R,14S,15S)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate

登记号

• PubChem SID: 164260452
• PubChem CID: 16401160

理论计算性质

• Acid pKa: 14.751587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3361175
• LogD (pH = 7.4): 2.3361175
• Log P: 2.3361175
• 摩尔折射率: 95.3752 cm^3
• 极化性: 38.50292 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds