(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl undecanoate

• ChemBase编号: 178187
• 分子式: C30H48O3
• 平均质量: 456.70032
• 单一同位素质量: 456.3603454
• SMILES: C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)CCCCCCCCCC)C)C
• Canonical SMILES: CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1
• InChIKey: UDSFVOAUHKGBEK-CNQKSJKFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl undecanoate
• IUPAC传统名: testosterone undecanoate
• 别名: (17β)-17-[(1-Οxoundecyl)oxy]androst-4-en-3-one; Andriol; Andriol Testocaps; Nebido; Org 538; Testosterone Undecylate; Undestor; Testosterone Undecanoate

登记号

• CAS号: 5949-44-0
• PubChem SID: 164234097
• PubChem CID: 65157

理论计算性质

• Acid pKa: 19.086855
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.063634
• LogD (pH = 7.4): 8.063634
• Log P: 8.063634
• 摩尔折射率: 135.0162 cm^3
• 极化性: 53.673374 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Solid
• 熔点: 59-61°C

安全信息

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

详细说明

Toronto Research Chemicals - T155050

A metabolite of Testosterone (T155000). It is a promising androgen for male hormonal contraception.CONTROLLED SUBSTANCE

参考文献

• Glass, A., et al.: J. Clin. Endocrinol. Metab., 45, 1211 (1977)
• Behre, H., et al.: Eur. J. Endocrinol., 140, 414 (1977)
• Nieschlag, E., et al.: Steroids, 68, 965 (1977)
• Wang, C., et al.: J. Clin. Endocrinol. Metab., 91, 460 (1977)