2-[(1R,2S,15S)-17-(acetyloxy)-1-fluoro-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl acetate

• ChemBase编号: 184909
• 分子式: C25H29FO6
• 平均质量: 444.4925632
• 单一同位素质量: 444.19481687
• SMILES: [C@]12(C(=CCC1C1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)OC(=O)C)F)C(=O)COC(=O)C)C
• Canonical SMILES: CC(=O)OC1C[C@]2(C)C(=CCC2C2[C@@]1(F)[C@@]1(C)C=CC(=O)C=C1CC2)C(=O)COC(=O)C
• InChI: InChI=1S/C25H29FO6/c1-14(27)31-13-21(30)20-8-7-18-19-6-5-16-11-17(29)9-10-24(16,4)25(19,26)22(32-15(2)28)12-23(18,20)3/h8-11,18-19,22H,5-7,12-13H2,1-4H3/t18?,19?,22?,23-,24-,25-/m0/s1
• InChIKey: VWUYCCFTZNMQOR-VLCSLXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,15S)-17-(acetyloxy)-1-fluoro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1R,2S,15S)-17-(acetyloxy)-1-fluoro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164240819
• PubChem CID: 16396123

理论计算性质

• Acid pKa: 17.327616
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7966604
• LogD (pH = 7.4): 2.7966604
• Log P: 2.7966604
• 摩尔折射率: 115.8002 cm^3
• 极化性: 44.581966 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