(2S,7S,13R,14R,15S)-13,14-dihydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase编号: 185764
• 分子式: C23H38O5
• 平均质量: 394.54482
• 单一同位素质量: 394.27192432
• SMILES: [C@]12([C@]([C@@H](CC1C1C([C@@]3([C@H](CC(OC(=O)C)CC3)CC1)C)CC2)O)(C(O)C)O)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1C[C@H]([C@]2(O)C(O)C)O)C)C
• InChI: InChI=1S/C23H38O5/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/h13,15-20,24,26-27H,5-12H2,1-4H3/t13?,15-,16?,17?,18?,19?,20+,21-,22-,23+/m0/s1
• InChIKey: FETKJXGUSROUEL-ARHXOWGMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,13R,14R,15S)-13,14-dihydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC传统名: (2S,7S,13R,14R,15S)-13,14-dihydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

登记号

• PubChem SID: 164241674
• PubChem CID: 16396382

理论计算性质

• Acid pKa: 12.601124
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2202203
• LogD (pH = 7.4): 2.2202177
• Log P: 2.2202203
• 摩尔折射率: 105.7449 cm^3
• 极化性: 42.81613 Å^3
• 极化表面积: 86.99 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