(1S,2S,5R,10R,11S,13S,14S,15S)-14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase编号: 209246
• 分子式: C23H36O5
• 平均质量: 392.52894
• 单一同位素质量: 392.25627425
• SMILES: [C@]12([C@]([C@H](C[C@H]1[C@H]1[C@@H]([C@@]3(C(C[C@H](OC(=O)C)CC3)CC1)C)CC2)O)(C(=O)C)O)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@]2(O)C(=O)C)O)C)C
• InChI: InChI=1S/C23H36O5/c1-13(24)23(27)20(26)12-19-17-6-5-15-11-16(28-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h15-20,26-27H,5-12H2,1-4H3/t15?,16-,17-,18+,19+,20+,21+,22+,23-/m1/s1
• InChIKey: RRDIUAREQABZFO-NJOBTURMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5R,10R,11S,13S,14S,15S)-14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC传统名: (1S,2S,5R,10R,11S,13S,14S,15S)-14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

登记号

• PubChem SID: 164265156
• PubChem CID: 16402681

理论计算性质

• Acid pKa: 11.845392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6057343
• LogD (pH = 7.4): 2.605719
• Log P: 2.6057346
• 摩尔折射率: 104.8197 cm^3
• 极化性: 42.272396 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 3
• 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