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

• ChemBase编号: 175685
• 分子式: C19H28O2
• 平均质量: 288.42442
• 单一同位素质量: 288.20893014
• SMILES: C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C)C
• Canonical SMILES: O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
• InChI: InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1
• InChIKey: ZXSWTMLNIIZPET-ZOFHRBRSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14S,15S)-14-hydroxy-14-(^2H₃)methyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (1S,2R,10R,11S,14S,15S)-14-hydroxy-14-(^2H₃)methyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: (17β)-17-Hydroxy-17-(methyl-d3)estr-4-en-3-one; Normethisterone-d3; 13β,17α-Dimethyl-17-hydroxygon-4-en-3-one-d3; 17-(Methyl-d3)-19-nortestosterone; 19-Normethisterone-d3; Lutenin-d3; Methylnortestosterone-d3; NSC 10039-d3; Normetandrone-d3; Normethanedrolone-d3; Orgasteron-d3; RU 598-d3; Normethandrone-d3

登记号

• PubChem SID: 164231595
• PubChem CID: 71751232

理论计算性质

• Acid pKa: 19.278757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3459525
• LogD (pH = 7.4): 3.3459527
• Log P: 3.3459527
• 摩尔折射率: 84.5929 cm^3
• 极化性: 33.260063 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

详细说明

Toronto Research Chemicals - N734502

Labelled Normethandrone. Androgen. Controlled substance (anabolic steroid).

参考文献

• Matias, P., et al.: J. Biol. Chem., 275, 26164 (2000)
• Fang, H., et al.: Chem. Res. Toxicol., 16, 1338 (2000)
• Raudrant, D., et al.: Drugs 63, 463 (2000)
• Death, A., et al.: Steroids, 70, 946 (2000)