(1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene

• ChemBase编号: 162357
• 分子式: C22H32O4
• 平均质量: 360.48708
• 单一同位素质量: 360.2300595
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OCOC)C)OCOC
• Canonical SMILES: COCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OCOC)C
• InChI: InChI=1S/C22H32O4/c1-22-11-10-18-17-7-5-16(25-13-23-2)12-15(17)4-6-19(18)20(22)8-9-21(22)26-14-24-3/h5,7,12,18-21H,4,6,8-11,13-14H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1
• InChIKey: ORTXDSRJUDCFHC-AANPDWTMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene
• IUPAC传统名: (1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene
• 别名: (17β)-3,17-Bis(methoxymethoxy)estra-1,3,5(10)-triene; 3,17β-O-Bis(methoxymethyl)estradiol

登记号

• CAS号: 113680-55-0
• PubChem SID: 162256492
• PubChem CID: 9928842

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.660773
• LogD (pH = 7.4): 4.660773
• Log P: 4.660773
• 摩尔折射率: 100.8442 cm^3
• 极化性: 40.200558 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - B488750

An analog of 2-Methoxyestradiol as antitumor agents.

参考文献

• Klauber, N., et al.: Cancer Res., 57, 81 (1997)
• Meng, L., et al.: Biochemistry, 37, 10488 (1997)
• Wang, Z., et al.: J. Med. Chem., 43, 2419 (1997)
• Mabjeesh, N., et al.: Cancer Cell, 3, 363 (1997)