(1S,2R,9R,10R,11S,14R,15S)-14-hydroxy-14-(2H3)methyl-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 174614
• 分子式: C20H30O2
• 平均质量: 302.451
• 单一同位素质量: 302.2245802
• SMILES: C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H]([C@@H](C2)C)[C@H]2[C@](CC1)([C@@](CC2)(O)C)C
• Canonical SMILES: O=C1CC[C@H]2C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(C)O)C)C
• InChI: InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20-/m1/s1
• InChIKey: PTQMMNYJKCSPET-FLGGWWISSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,9R,10R,11S,14R,15S)-14-hydroxy-14-(^2H₃)methyl-9,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (1S,2R,9R,10R,11S,14R,15S)-14-hydroxy-14-(^2H₃)methyl-9,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: (7α,17β)-17-Hydroxy-7,17-dimethylestr-4-en-3-one-d3; 7α,17α-Dimethyl-19-nortestosterone-d3; U-10997-d3; Cheque-d3; Mibolerone-d3

登记号

• PubChem SID: 164230524
• PubChem CID: 71750731

理论计算性质

• Acid pKa: 19.615196
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6329718
• LogD (pH = 7.4): 3.632972
• Log P: 3.632972
• 摩尔折射率: 89.1415 cm^3
• 极化性: 35.103523 Å^3
• 极化表面积: 37.3 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
• 外观: Off-White Solid
• 熔点: 164-167°C

安全信息

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

详细说明

Toronto Research Chemicals - M342002

Synthetic anabolic steroid related to testosterone.Controlled substance (anabolic steroid).

参考文献

• Campbell, J.A., et al.: Steroids, 1, 317 (1963)
• Hamlin, W.E., et al.: J. Pharm. Sci., 54, 1651 (1963)
• Sokolowski, J.H., et al.: J. Am. Vet. Med. Assoc., 173, 983 (1963)