(1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase编号: 130412
• 分子式: C21H32O3
• 平均质量: 332.47698
• 单一同位素质量: 332.23514488
• SMILES: O=C1/C(=C/O)/C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@]2(O)C)C)C1)C
• Canonical SMILES: O/C=C/1\C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
• InChI: InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1
• InChIKey: ICMWWNHDUZJFDW-IYRCEVNGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one; (1S,2S,4E,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC传统名: (1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one; (1S,2S,4E,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• 别名: Oxymetholone; (5α,17β)-17-Hydroxy-2-(hydroxymethylene)-17-methylandrostan-3-one; Anasterone; Adroyd; Anapolon; Anadrol; Synasteron

登记号

• CAS号: 434-07-1
• PubChem SID: 162224691
• PubChem CID: 5281034; 3032303
• ATC码: A14AA05
• CHEMBL: 1200585
• Chemspider ID: 4444502
• KEGG ID: D00490
• 美国药典/FDA物质标识码: L76T0ZCA8K
• 维基百科标题: Oxymetholone

理论计算性质

• Acid pKa: 8.519246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.552314
• LogD (pH = 7.4): 3.5209312
• Log P: 3.5527294
• 摩尔折射率: 94.5969 cm^3
• 极化性: 37.560345 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

分子性质

理化性质

• 溶解度: Chloroform; Ethanol; Methanol
• 外观: White to Off-White Solid
• 熔点: 163-1670C

安全信息

• 保存条件: -20°C Freezer

药理学性质

• 给药途径: Oral
• 生物利用度: 95%
• 排泄: Urinary:95%
• 半衰期: 8-9 hours
• 代谢: Hepatic
• 法定药品分级: Schedule III ; (US)
• 妊娠期药物分类: X

详细说明

Toronto Research Chemicals - O876500

Anabolic steroid. Controlled substance.