(7R,14R)-14-(2-bromoacetyl)-5,14-dihydroxy-2,7,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

• ChemBase编号: 83672
• 分子式: C22H33BrO4
• 平均质量: 441.39902
• 单一同位素质量: 440.15622154
• SMILES: O=C1C2C3([C@](CC(CC3)O)(C)CCC2C2C(C1)([C@@](C(=O)CBr)(CC2)O)C)C
• Canonical SMILES: BrCC(=O)[C@@]1(O)CCC2C1(C)CC(=O)C1C2CC[C@]2(C1(C)CCC(C2)O)C
• InChI: InChI=1S/C22H33BrO4/c1-19-7-5-14-15-6-9-22(27,17(26)12-23)21(15,3)11-16(25)18(14)20(19,2)8-4-13(24)10-19/h13-15,18,24,27H,4-12H2,1-3H3/t13?,14?,15?,18?,19-,20?,21?,22+/m1/s1
• InChIKey: JLZAWPXFXHUIRQ-JPOWGYIBSA-N

名称和登记号

名称

• IUPAC标准名: (7R,14R)-14-(2-bromoacetyl)-5,14-dihydroxy-2,7,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one
• IUPAC传统名: (7R,14R)-14-(2-bromoacetyl)-5,14-dihydroxy-2,7,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one
• 别名: 17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethylperhydrocyclopenta[a]phenanthren-11-one

登记号

• MDL号: MFCD00178498
• PubChem SID: 162070789
• PubChem CID: 71299477

理论计算性质

• Acid pKa: 12.647185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3391485
• LogD (pH = 7.4): 3.339146
• Log P: 3.3391485
• 摩尔折射率: 107.1858 cm^3
• 极化性: 42.434353 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