methyl (2R,15S)-14-[2-(acetyloxy)acetyl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,13-triene-17-carboxylate

• ChemBase编号: 182189
• 分子式: C25H30O6
• 平均质量: 426.5021
• 单一同位素质量: 426.20423868
• SMILES: [C@]12(C(=CCC1C1C([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)C(=O)OC)C(=O)COC(=O)C)C
• Canonical SMILES: COC(=O)C1C[C@@]2(C)C(C3C1[C@@]1(C)C=CC(=O)C=C1CC3)CC=C2C(=O)COC(=O)C
• InChI: InChI=1S/C25H30O6/c1-14(26)31-13-21(28)20-8-7-19-17-6-5-15-11-16(27)9-10-24(15,2)22(17)18(23(29)30-4)12-25(19,20)3/h8-11,17-19,22H,5-7,12-13H2,1-4H3/t17?,18?,19?,22?,24-,25-/m0/s1
• InChIKey: BGBZKQHGZSYVSB-MMVJSBLYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,15S)-14-[2-(acetyloxy)acetyl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-triene-17-carboxylate
• IUPAC传统名: methyl (2R,15S)-14-[2-(acetyloxy)acetyl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-triene-17-carboxylate

登记号

• PubChem SID: 164238099
• PubChem CID: 16395384

理论计算性质

• Acid pKa: 17.428717
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9893315
• LogD (pH = 7.4): 2.9893315
• Log P: 2.9893315
• 摩尔折射率: 116.5372 cm^3
• 极化性: 44.836964 Å^3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 6
• 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