4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanoic acid

• ChemBase编号: 183209
• 分子式: C23H32O5
• 平均质量: 388.49718
• 单一同位素质量: 388.22497412
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C23H32O5/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/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16?,17?,18?,19?,22-,23-/m0/s1
• InChIKey: CJQNBXFUHQZFOE-ANUSRGAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanoic acid
• IUPAC传统名: 4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanoic acid

登记号

• PubChem SID: 164239119
• PubChem CID: 16395642

理论计算性质

• Acid pKa: 4.310468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.41666
• LogD (pH = 7.4): 0.6760644
• Log P: 3.6314116
• 摩尔折射率: 104.4746 cm^3
• 极化性: 41.30626 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