2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase编号: 210476
• 分子式: C23H34O4
• 平均质量: 374.51366
• 单一同位素质量: 374.24570957
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC(=O)CC4)CC3)C)CC2)CC[C@@H]1C(=O)COC(=O)C)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)COC(=O)C)C)C
• InChI: InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h15,17-20H,4-13H2,1-3H3/t15-,17-,18-,19-,20+,22-,23-/m0/s1
• InChIKey: XEKDDLIAJWEAHP-SMOYVKEESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164266386
• PubChem CID: 11876475

理论计算性质

• Acid pKa: 17.188324
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.818316
• LogD (pH = 7.4): 3.818316
• Log P: 3.818316
• 摩尔折射率: 102.7323 cm^3
• 极化性: 41.09069 Å^3
• 极化表面积: 60.44 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: Derivatives & analogs of Natural Compounds