(1S,10R,11S,14S,15S)-5-hydroxy-4,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate

• ChemBase编号: 173687
• 分子式: C24H34O3
• 平均质量: 370.52496
• 单一同位素质量: 370.25079495
• SMILES: c1c(c(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)CCCC)C)O)C
• Canonical SMILES: CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(C)c(c2)O
• InChI: InChI=1S/C24H34O3/c1-4-5-6-23(26)27-22-10-9-20-18-8-7-16-14-21(25)15(2)13-19(16)17(18)11-12-24(20,22)3/h13-14,17-18,20,22,25H,4-12H2,1-3H3/t17-,18+,20-,22-,24-/m0/s1
• InChIKey: MDPGLYIBXPDDIL-HQJRMOTOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14S,15S)-5-hydroxy-4,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate
• IUPAC传统名: (1S,10R,11S,14S,15S)-5-hydroxy-4,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate
• 别名: (17β)-2-Methylestra-1,3,5(10)-triene-3,17-diol 17-Pentanoate; 2-Methyl Estradiol 17-Valerate

登记号

• PubChem SID: 164229597
• PubChem CID: 71750336

理论计算性质

• Acid pKa: 10.661475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.289718
• LogD (pH = 7.4): 6.289485
• Log P: 6.2897215
• 摩尔折射率: 107.9263 cm^3
• 极化性: 42.427082 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M304670

An Estradiol (E888000) derivative as antitumor agent.

参考文献

• Leese, M.P., et al.: J. Med. Chem., 48, 5243 (2005)