(1R,2S,7S,10S,11S,14R,15S,17R)-14-ethynyl-1-fluoro-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase编号: 191730
• 分子式: C21H29FO3
• 平均质量: 348.4515632
• 单一同位素质量: 348.21007301
• SMILES: [C@@]12([C@H]([C@H]3[C@](C[C@H]2O)([C@](C#C)(CC3)O)C)CC[C@@H]2[C@@]1(CCC(=O)C2)C)F
• Canonical SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@]1([C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2)F
• InChI: InChI=1S/C21H29FO3/c1-4-20(25)10-8-15-16-6-5-13-11-14(23)7-9-18(13,2)21(16,22)17(24)12-19(15,20)3/h1,13,15-17,24-25H,5-12H2,2-3H3/t13-,15-,16-,17+,18-,19-,20-,21-/m0/s1
• InChIKey: FCLVCSQYVQXMRZ-WKRQGNNASA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,7S,10S,11S,14R,15S,17R)-14-ethynyl-1-fluoro-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC传统名: (1R,2S,7S,10S,11S,14R,15S,17R)-14-ethynyl-1-fluoro-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one

登记号

• PubChem SID: 164247640
• PubChem CID: 11874264

理论计算性质

• Acid pKa: 12.826491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2979515
• LogD (pH = 7.4): 2.2979498
• Log P: 2.2979515
• 摩尔折射率: 92.1934 cm^3
• 极化性: 36.42279 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 0
• 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