(1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-2,9,14,15-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 1270
• 分子式: C21H32O2
• 平均质量: 316.47758
• 单一同位素质量: 316.24023026
• SMILES: O[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)C[C@H]3C)C)CC2)CC1)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)C
• InChI: InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1
• InChIKey: IVFYLRMMHVYGJH-VLOLGRDOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-2,9,14,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one; (1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-2,9,14,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
• IUPAC传统名: bolasterone
• 别名: 7α,17α-Dimethyl-17β-hydroxyandrost-4-en-3-one; Myagen; NSC 66233; U 19763; (7α,17β)-17-Hydroxy-7,17-dimethylandrost-4-en-3-one; 17β-Hydroxy-7α,17-dimethyl-androst-4-en-3-one; 7α,17-Dimethyltestosterone; 17β-Hydroxy-7α,17α-dimethylandrost-4-ene-3-one; 7α,17α-Dimethyltestosterone; Bolasterone

登记号

• CAS号: 1605-89-6
• PubChem SID: 46504950; 160964730
• PubChem CID: 102146
• Chemspider ID: 92280
• 维基百科标题: Bolasterone

理论计算性质

JChem

• Acid pKa: 19.564041
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.933019
• LogD (pH = 7.4): 3.9330192
• Log P: 3.9330192
• 摩尔折射率: 93.6166 cm^3
• 极化性: 36.94731 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.55
• LOG S: -4.45
• 溶解度: 1.12e-02 g/l

详细说明

DrugBank - DB01471

Drug information: illicit; experimental

Toronto Research Chemicals - B674970

Synthetic anabolic; epimeric with Calusterone (C148900). Controlled substance (anabolic steroid).

参考文献

• Horn, H., et al.: Br. J. Cancer, 33, 336 (1976)
• Zumoff, B., et al.: J. Clin. Endocrinol. Metab., 44(1976), 1203 (1976)