(1S,10R,11S,14R,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl acetate

• ChemBase编号: 168229
• 分子式: C20H26O3
• 平均质量: 314.41864
• 单一同位素质量: 314.18819469
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)OC(=O)C)C)O
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
• InChI: InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19-,20+/m1/s1
• InChIKey: QAHOQNJVHDHYRN-OBKDMQGPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14R,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• IUPAC传统名: (1S,10R,11S,14R,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• 别名: Estradiol 17-Monoacetate; (17β)-Estra-1,3,5(10)-triene-3,17-diol 17-Acetate; 17β-Acetoxyestra-1,3,5(10)-trien-3-ol; β-Estradiol 17-Acetate

登记号

• CAS号: 1743-60-8
• PubChem SID: 162262361
• PubChem CID: 12679334

理论计算性质

• Acid pKa: 10.327061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.18662
• LogD (pH = 7.4): 4.186116
• Log P: 4.186627
• 摩尔折射率: 89.0562 cm^3
• 极化性: 35.134354 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - E888005

Protected Estradiol.

参考文献

• Miilunpohja, M., et al.: J. Steroid Biochem. Mol. Biol., 100, 59 (2006)
• Ikonomou, M., et al.: Environ. Toxicol. Chem., 27, 243 (2006)