2-[(1R,2S,15S)-1-fluoro-17-hydroxy-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: 181127
• 分子式: C23H27FO5
• 平均质量: 402.4558832
• 单一同位素质量: 402.18425218
• SMILES: [C@]12(C(=CCC1C1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)O)F)C(=O)COC(=O)C)C
• Canonical SMILES: CC(=O)OCC(=O)C1=CCC2[C@]1(C)CC(O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C23H27FO5/c1-13(25)29-12-19(27)18-7-6-16-17-5-4-14-10-15(26)8-9-22(14,3)23(17,24)20(28)11-21(16,18)2/h7-10,16-17,20,28H,4-6,11-12H2,1-3H3/t16?,17?,20?,21-,22-,23-/m0/s1
• InChIKey: YVPGZUWNVLRAKT-XLSOAHDVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,15S)-1-fluoro-17-hydroxy-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)-1-fluoro-17-hydroxy-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: 164237037
• PubChem CID: 16395135

理论计算性质

• Acid pKa: 13.634792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.355535
• LogD (pH = 7.4): 2.3555348
• Log P: 2.355535
• 摩尔折射率: 106.6487 cm^3
• 极化性: 40.730785 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds