(1S,2R,10R,11S,14S,15S)-6,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 125437
• 分子式: C19H28O3
• 平均质量: 304.42382
• 单一同位素质量: 304.20384476
• SMILES: O=C1C(=C2[C@]([C@H]3CC[C@@]4([C@@H](O)CC[C@H]4[C@@H]3CC2)C)(C)CC1)O
• Canonical SMILES: O=C1CC[C@]2(C(=C1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
• InChI: InChI=1S/C19H28O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,16,21-22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1
• InChIKey: BQOIJSIMMIDHMO-FBPKJDBXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14S,15S)-6,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: 4-hydroxytestosterone
• 别名: 4,17β-Dihydroxy-4-androstene-3-one; (17β)-4,17-dihydroxyandrost-4-en-3-one; 4-Hydroxytestosterone; 4,17β-Dihydroxyandrost-4-en-3-one; 4-Hydroxytestosterone; 4-Hydroxy Testosterone

登记号

• CAS号: 2141-17-5
• PubChem SID: 162219787
• PubChem CID: 160615
• Chemspider ID: 141138
• DrugBank ID: DB01485
• 维基百科标题: 4-Hydroxytestosterone

理论计算性质

• Acid pKa: 9.283948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.846694
• LogD (pH = 7.4): 2.8411307
• Log P: 2.8467655
• 摩尔折射率: 86.3972 cm^3
• 极化性: 33.878315 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H956745

4-Hydroxytestosterone is an anabolic steroid and does not have any therapeutic indication. 4-Hydroxytestosterone is metabolite of the aromatase inhibitor Formestane (F692250). 4-Hydroxytestosterone concentration in the urine can be used as a biomarker for

参考文献

• Kohler, M. et al.: Steroids, 72, 278 (2007)
• Brodie, A.M. et al.: J. Steroid. Biochem., 14, 693 (2007)
• Van Renterghem, P. et al.: Steroids, 75, 154 (2007)