(1R,2S,15S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,13-trien-5-one

• ChemBase编号: 181372
• 分子式: C21H25FO4
• 平均质量: 360.4192032
• 单一同位素质量: 360.1736875
• SMILES: [C@]12(C(=CCC1C1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)O)F)C(=O)CO)C
• Canonical SMILES: OCC(=O)C1=CCC2[C@]1(C)CC(O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C21H25FO4/c1-19-10-18(26)21(22)15(14(19)5-6-16(19)17(25)11-23)4-3-12-9-13(24)7-8-20(12,21)2/h6-9,14-15,18,23,26H,3-5,10-11H2,1-2H3/t14?,15?,18?,19-,20-,21-/m0/s1
• InChIKey: UAEUTSQWOUBCLN-BDQMTFAOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,15S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-5-one
• IUPAC传统名: (1R,2S,15S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-5-one

登记号

• PubChem SID: 164237282
• PubChem CID: 16395189

理论计算性质

• Acid pKa: 13.44058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9144096
• LogD (pH = 7.4): 1.9144093
• Log P: 1.9144096
• 摩尔折射率: 97.4972 cm^3
• 极化性: 36.881016 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 2
• 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