1-[(1S,2R,5R,7R,10S,11S,13R,14S,15S)-7-bromo-8-fluoro-5-hydroxy-2,13,14,15-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one

• ChemBase编号: 191820
• 分子式: C23H36BrFO2
• 平均质量: 443.4331432
• 单一同位素质量: 442.18827061
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@](C(C3)F)(C[C@@H](CC4)O)Br)C)CC2)C[C@H]([C@@]1(C(=O)C)C)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@](C1)(Br)C(F)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@]2(C)C(=O)C)C)C)C
• InChI: InChI=1S/C23H36BrFO2/c1-13-10-18-16-11-19(25)23(24)12-15(27)6-8-21(23,4)17(16)7-9-20(18,3)22(13,5)14(2)26/h13,15-19,27H,6-12H2,1-5H3/t13-,15-,16-,17+,18+,19?,20+,21-,22-,23+/m1/s1
• InChIKey: AYBBUNORLTWYBV-BTSWLXDWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2R,5R,7R,10S,11S,13R,14S,15S)-7-bromo-8-fluoro-5-hydroxy-2,13,14,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,2R,5R,7R,10S,11S,13R,14S,15S)-7-bromo-8-fluoro-5-hydroxy-2,13,14,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethanone

登记号

• PubChem SID: 164247730
• PubChem CID: 16397736

理论计算性质

• Acid pKa: 15.208025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.954153
• LogD (pH = 7.4): 4.954153
• Log P: 4.954153
• 摩尔折射率: 109.1447 cm^3
• 极化性: 43.238483 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 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