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

• ChemBase编号: 168251
• 分子式: C23H32O3
• 平均质量: 356.49838
• 单一同位素质量: 356.23514488
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)CC(C)C)C)O
• Canonical SMILES: CC(CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)C
• InChI: InChI=1S/C23H32O3/c1-14(2)12-22(25)26-21-9-8-20-19-6-4-15-13-16(24)5-7-17(15)18(19)10-11-23(20,21)3/h5,7,13-14,18-21,24H,4,6,8-12H2,1-3H3/t18-,19-,20+,21+,23+/m1/s1
• InChIKey: XVRWOQYVIKKJGV-RBRWEJTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl 3-methylbutanoate
• IUPAC传统名: (1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl 3-methylbutanoate
• 别名: (17β)-Estra-1,3,5(10)-triene-3,17-diol 17-(3-Methylbutanoate); Estradiol 17-Isovalerate

登记号

• CAS号: 869627-83-8
• PubChem SID: 162262383
• PubChem CID: 71316475

理论计算性质

• Acid pKa: 10.327061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.618744
• LogD (pH = 7.4): 5.61824
• Log P: 5.6187506
• 摩尔折射率: 102.8327 cm^3
• 极化性: 40.661385 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - E888060

Estradiol (E888800) ester derivative.