(1S,2S,3S,7S,10S,11S,14R,15S)-3-fluoro-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-yl acetate

• ChemBase编号: 169080
• 分子式: C21H31FO2
• 平均质量: 334.4680432
• 单一同位素质量: 334.23080845
• SMILES: C1=CC[C@H]2[C@]([C@H]1F)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)[C@@H](F)C=CC2
• InChI: InChI=1S/C21H31FO2/c1-13(23)24-19-10-9-16-15-8-7-14-5-4-6-18(22)21(14,3)17(15)11-12-20(16,19)2/h4,6,14-19H,5,7-12H2,1-3H3/t14-,15+,16+,17+,18+,19-,20+,21+/m1/s1
• InChIKey: AKXMLSPPIQRPMU-KFEVXASFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3S,7S,10S,11S,14R,15S)-3-fluoro-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-14-yl acetate
• IUPAC传统名: (1S,2S,3S,7S,10S,11S,14R,15S)-3-fluoro-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-14-yl acetate
• 别名: 1-Fluoro-5α-androst-2-en-17β-ol Acetate

登记号

• CAS号: 14291-95-3
• PubChem SID: 162263212
• PubChem CID: 71316807

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.4858675
• LogD (pH = 7.4): 4.4858675
• Log P: 4.4858675
• 摩尔折射率: 92.8992 cm^3
• 极化性: 36.697933 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - F587700

Androstene derivative. Fluoro steroid.