(2S,14S,15S)-14-[(ethylselanyl)methyl]-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase编号: 200873
• 分子式: C22H36O2Se
• 平均质量: 411.48004
• 单一同位素质量: 412.18805139
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC(=O)CC4)CC3)C)CC2)CC[C@@]1(O)C[Se]CC)C
• Canonical SMILES: CC[Se]C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCC(=O)C2
• InChI: InChI=1S/C22H36O2Se/c1-4-25-14-22(24)12-9-19-17-6-5-15-13-16(23)7-10-20(15,2)18(17)8-11-21(19,22)3/h15,17-19,24H,4-14H2,1-3H3/t15?,17?,18?,19?,20-,21-,22+/m0/s1
• InChIKey: KYVQTENLVRLNJS-IEHJWJQQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,14S,15S)-14-[(ethylselanyl)methyl]-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC传统名: (2S,14S,15S)-14-[(ethylselanyl)methyl]-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one

登记号

• PubChem SID: 164256783
• PubChem CID: 16399734

理论计算性质

• Acid pKa: 13.599675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8076
• LogD (pH = 7.4): 3.8075998
• Log P: 3.8076
• 摩尔折射率: 110.7378 cm^3
• 极化性: 38.61426 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 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