4-{[(2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]oxy}-4-oxobutanoic acid

• ChemBase编号: 201194
• 分子式: C23H34O5
• 平均质量: 390.51306
• 单一同位素质量: 390.24062419
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC(=O)CC4)CC3)C)CC2)CCC1OC(=O)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCC(=O)C2
• InChI: InChI=1S/C23H34O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h14,16-19H,3-13H2,1-2H3,(H,25,26)/t14?,16?,17?,18?,19?,22-,23-/m0/s1
• InChIKey: XFNYGKWBCJHCQE-DMZLPZMYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]oxy}-4-oxobutanoic acid
• IUPAC传统名: 4-{[(2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]oxy}-4-oxobutanoic acid

登记号

• PubChem SID: 164257104
• PubChem CID: 16399798

理论计算性质

• Acid pKa: 4.310468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4624944
• LogD (pH = 7.4): 0.72189873
• Log P: 3.6772459
• 摩尔折射率: 103.6479 cm^3
• 极化性: 41.551643 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 5
• 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