(1S,2S,10S,13R,14S,16S,17R,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-16,17-diol

• ChemBase编号: 171313
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: c12c(C[C@H]3[C@](C1)([C@@H]1[C@@H](CC3)[C@H]3[C@](CC1)([C@]([C@H](C3)O)(O)C)C)C)[nH]nc2
• Canonical SMILES: O[C@H]1C[C@@H]2[C@]([C@@]1(C)O)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1c(C2)[nH]nc1
• InChI: InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)8-13(19)4-5-14-15(19)6-7-20(2)16(14)9-18(24)21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,18-,19-,20-,21-/m0/s1
• InChIKey: IZGBPAAEPVNBGA-BWPSUJIGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,10S,13R,14S,16S,17R,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5-diene-16,17-diol
• IUPAC传统名: (1S,2S,10S,13R,14S,16S,17R,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5-diene-16,17-diol
• 别名: (5α,16β,17β)-17-Μethyl-2'H-αndrost-2-eno[3,2-c]pyrazole-16,17-diol; 16β-Hydroxystanozolol; 16β-OH-stanozolol; 16β-Hydroxy Stanozolol

登记号

• CAS号: 125590-76-3
• PubChem SID: 164227223
• PubChem CID: 14299609

理论计算性质

• Acid pKa: 13.48621
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6221519
• LogD (pH = 7.4): 2.6225092
• Log P: 2.622514
• 摩尔折射率: 98.6145 cm^3
• 极化性: 38.450405 Å^3
• 极化表面积: 69.14 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 (Sparingly); DMSO (Sparingly); Methanol (Sparingly)
• 外观: White Solid
• 熔点: 250-253°C (dec.)

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - H953550

It is one of the mono-hydroxylated metabolite of Stanozolol (S684500), an internal standard in doping analysis.

参考文献

• Chung, B., et al.: J. Anal. Toxicol., 14, 91 (1990)
• Schanzer, W., et al.: J. Steroid Biochem., 36, 153 (1990)
• Phillis, B., et al.: Eur. J. Pharmacol., 398, 263 (1990)