(1'S,10'R,11'S,15'S)-5'-methoxy-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-2'(7'),3',5'-triene

• ChemBase编号: 173700
• 分子式: C21H28O3
• 平均质量: 328.44522
• 单一同位素质量: 328.20384476
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C1(CC2)OCCO1)C)OC
• Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC12OCCO1)C
• InChI: InChI=1S/C21H28O3/c1-20-9-7-17-16-6-4-15(22-2)13-14(16)3-5-18(17)19(20)8-10-21(20)23-11-12-24-21/h4,6,13,17-19H,3,5,7-12H2,1-2H3/t17-,18-,19+,20+/m1/s1
• InChIKey: ZYEPWFOAZRKWFN-ZRNYENFQSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,10'R,11'S,15'S)-5'-methoxy-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2'(7'),3',5'-triene
• IUPAC传统名: (1'S,10'R,11'S,15'S)-5'-methoxy-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2'(7'),3',5'-triene
• 别名: 3-Methoxy-estra-1,3,5(10)-trien-17-one Cyclic 1,2-Ethanediyl Acetal; Estrone 3-Methyl Ether 17-(Ethylene Ketal); 3-O-Methyl Estrone 17-(Ethanediyl Ketal)

登记号

• CAS号: 28336-29-0
• PubChem SID: 164229610
• PubChem CID: 10892807

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.587738
• LogD (pH = 7.4): 4.587738
• Log P: 4.587738
• 摩尔折射率: 93.4981 cm^3
• 极化性: 36.93896 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 1
• 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 - M304720

Protected Estrone.