(1S,2R,10R,11S,14R,15S)-15-ethyl-14-[(1,1,2,2-2H4)ethyl]-14-hydroxytetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 175577
• 分子式: C21H32O2
• 平均质量: 316.47758
• 单一同位素质量: 316.24023026
• SMILES: C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)CC)CC
• Canonical SMILES: CC[C@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
• InChI: InChI=1S/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,20-,21-/m0/s1
• InChIKey: FTBJKONNNSKOLX-XUDSTZEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15S)-15-ethyl-14-[(1,1,2,2-^2H₄)ethyl]-14-hydroxytetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (1S,2R,10R,11S,14R,15S)-15-ethyl-14-[(1,1,2,2-^2H₄)ethyl]-14-hydroxytetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: (17α)-(+/-)-13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-3-one-d4; (+/-)-17α-Ethyl-18-homo-19-nortestosterone-d4; Genabol-d4; Norbolethone-d4

登记号

• PubChem SID: 164231487
• PubChem CID: 71751169

理论计算性质

• LogD (pH = 7.4): 4.313044
• Log P: 4.313044
• 摩尔折射率: 93.7179 cm^3
• 极化性: 36.94731 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 19.27863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.313043

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Beige Solid
• 熔点: 128-134°C

安全信息

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

详细说明

Toronto Research Chemicals - N661202

A labelled anabolic steroid which encourages weight gain.Controlled Substance

参考文献

• Zierau, O., et al.: Steroids, 73, 1143 (2008)
• McRobb, L., et al.: J. Steroid Biochem. Mol. Biol., 110, 39 (2008)
• Baldwin, W., et al.: Toxicol. Sci., 107, 93 (2008)