(1S,2R,10R,11S,14S,15S)-6-chloro-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,14-diol

• ChemBase编号: 164453
• 分子式: C20H29ClO2
• 平均质量: 336.89606
• 单一同位素质量: 336.18560785
• SMILES: C1=C[C@]2(C(=C(C1O)Cl)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C)C)C
• Canonical SMILES: ClC1=C2CC[C@@H]3[C@@H]([C@]2(C=CC1O)C)CC[C@]1([C@H]3CC[C@]1(C)O)C
• InChI: InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,16,22-23H,4-7,10-11H2,1-3H3/t12-,13+,14+,16?,18-,19+,20+/m1/s1
• InChIKey: ZHWBNJVZZYSUJZ-KYPBWNNHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14S,15S)-6-chloro-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,14-diol
• IUPAC传统名: (1S,2R,10R,11S,14S,15S)-6-chloro-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,14-diol
• 别名: 4-Chloro-17α-methyl-1,4-androstadiene-3,17β-diol

登记号

• PubChem SID: 162258588
• PubChem CID: 71314774

理论计算性质

• Acid pKa: 13.34991
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.26541
• LogD (pH = 7.4): 3.26541
• Log P: 3.2654104
• 摩尔折射率: 95.6442 cm^3
• 极化性: 37.234085 Å^3
• 极化表面积: 40.46 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: DMSO; Methanol
• 外观: White Solid
• 熔点: 160-162°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C369480

A derivative of dehydrochloromethyltestosterone.