{[(2R,14R,15S)-14-(acetyloxy)-14-[2-(acetyloxy)acetyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy}phosphonic acid

• ChemBase编号: 182039
• 分子式: C25H37O9P
• 平均质量: 512.529641
• 单一同位素质量: 512.21751939
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CCC1C1C([C@@]3(C(=CC1)CC(OP(=O)(O)O)CC3)C)CC2)OC(=O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@]1(CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OP(=O)(O)O)OC(=O)C
• InChI: InChI=1S/C25H37O9P/c1-15(26)32-14-22(28)25(33-16(2)27)12-9-21-19-6-5-17-13-18(34-35(29,30)31)7-10-23(17,3)20(19)8-11-24(21,25)4/h5,18-21H,6-14H2,1-4H3,(H2,29,30,31)/t18?,19?,20?,21?,23-,24-,25-/m0/s1
• InChIKey: RUEZRUSCFUKLOZ-GENASHOISA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,14R,15S)-14-(acetyloxy)-14-[2-(acetyloxy)acetyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}phosphonic acid
• IUPAC传统名: [(2R,14R,15S)-14-(acetyloxy)-14-[2-(acetyloxy)acetyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxyphosphonic acid

登记号

• PubChem SID: 164237949
• PubChem CID: 16395341

理论计算性质

• Acid pKa: 1.6999943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.39004746
• LogD (pH = 7.4): -0.34923413
• Log P: 2.7753701
• 摩尔折射率: 126.0348 cm^3
• 极化性: 50.254066 Å^3
• 极化表面积: 136.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds