(1S,2R,10R,11S,14R,15R)-15-ethyl-14-ethynyl-5-methoxytetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-ol

• ChemBase编号: 168602
• 分子式: C22H30O2
• 平均质量: 326.4724
• 单一同位素质量: 326.2245802
• SMILES: C1C(=CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@@]1([C@H]3CC[C@@]1(O)C#C)CC)OC
• Canonical SMILES: COC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@@]1([C@H]3CC[C@@]1(O)C#C)CC
• InChI: InChI=1S/C22H30O2/c1-4-21-12-10-18-17-9-7-16(24-3)14-15(17)6-8-19(18)20(21)11-13-22(21,23)5-2/h2,6,14,17-20,23H,4,7-13H2,1,3H3/t17-,18+,19+,20-,21+,22-/m0/s1
• InChIKey: JJDZOSISUWLMOH-PMHZBBCSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15R)-15-ethyl-14-ethynyl-5-methoxytetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-ol
• IUPAC传统名: (1S,2R,10R,11S,14R,15R)-15-ethyl-14-ethynyl-5-methoxytetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-ol
• 别名: (17α)-13-Ethyl-3-methoxy-18,19-dinorpregna-3,5-dien-20-yn-17-ol

登记号

• CAS号: 176254-10-7
• PubChem SID: 162262734
• PubChem CID: 71316606

理论计算性质

• Acid pKa: 17.909285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4054205
• LogD (pH = 7.4): 3.4054205
• Log P: 3.4054205
• 摩尔折射率: 99.3215 cm^3
• 极化性: 38.074387 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E918945

Norgestrel (N689500) impurity.

参考文献

• Gorog, S., et al.: J. Chromatogr., 400 177 (1987)