(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxo(13,13,14-2H3)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl undecanoate

• ChemBase编号: 167724
• 分子式: C30H50O3
• 平均质量: 458.7162
• 单一同位素质量: 458.37599546
• SMILES: C1C(=O)C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](OC(=O)CCCCCCCCCC)CC2)C)C
• Canonical SMILES: CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2
• InChI: InChI=1S/C30H50O3/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/h22,24-27H,4-21H2,1-3H3/t22-,24-,25-,26-,27-,29-,30-/m0/s1
• InChIKey: AOQIVBOEDICQDB-KNWHVVHCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxo(13,13,14-^2H₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl undecanoate
• IUPAC传统名: (1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxo(13,13,14-^2H₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl undecanoate
• 别名: Dihydrotestosterone Undecanoate-d3; (5α,17β)-17-[(1-Oxoundecyl)oxy]androstan-3-one-d3; Androstanolone Undecanoate-d3; 5α-Dihydro Testosterone Undecanoate-d3

登记号

• PubChem SID: 162261857
• PubChem CID: 71316202

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.109468
• LogD (pH = 7.4): 8.109468
• Log P: 8.109468
• 摩尔折射率: 134.1895 cm^3
• 极化性: 53.91213 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

安全信息

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

详细说明

Toronto Research Chemicals - D449602

A labelled metabolite of Testosterone undecanoate.Controlled substance.

参考文献

• Houwing, N., et al.: Pharmacother., 23, 1257 (2003)
• Carrillo, M., et al.: Brain Res., 1249, 118 (2003)