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

• ChemBase编号: 184225
• 分子式: C25H36O6
• 平均质量: 432.54974
• 单一同位素质量: 432.25118887
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CCC1C1C([C@@]3([C@H](CC(=O)CC3)CC1)C)CC2)OC(=O)C)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)COC(=O)C)C)C
• InChI: InChI=1S/C25H36O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-9-21-19-6-5-17-13-18(28)7-10-23(17,3)20(19)8-11-24(21,25)4/h17,19-21H,5-14H2,1-4H3/t17-,19?,20?,21?,23-,24-,25-/m0/s1
• InChIKey: BXDDOPIRYWHDEN-XGEYVXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,7S,14R,15S)-14-(acetyloxy)-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-[(2S,7S,14R,15S)-14-(acetyloxy)-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: 164240135
• PubChem CID: 16395919

理论计算性质

• Acid pKa: 15.600619
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5120163
• LogD (pH = 7.4): 3.5120163
• Log P: 3.5120163
• 摩尔折射率: 113.2838 cm^3
• 极化性: 45.573845 Å^3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 6
• 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