(1S,2R,10R,11S,14R,15S)-14-(2H5)ethyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 175609
• 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](CC2)[C@H]2[C@](CC1)([C@@](CC2)(CC)O)C
• Canonical SMILES: CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
• InChI: InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
• InChIKey: ZDHCJEIGTNNEMY-XGXHKTLJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15S)-14-(^2H₅)ethyl-14-hydroxy-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,14R,15S)-14-(^2H₅)ethyl-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: (17α)-17-Hydroxy-19-norpregn-4-en-3-one-d5; 17-(Ethyl-d5)-19-nortestosterone; 17α-(Ethyl-d5)-19-nortestosterone; 17α-(Ethyl-d5)-17-hydroxy-19-norandrost-4-en-3-one; 17-ENT-d5; CB 8022-d5; NSC 70581-d5; NSC 9893-d5; Nileva-d5; Nilevar-d5; Pronabol-d5; SC 5914-d5; Solevar-d5; U 6817-d5; Norethandrolone-d5

登记号

• PubChem SID: 164231519
• PubChem CID: 71751189

理论计算性质

• Acid pKa: 19.278753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8684747
• LogD (pH = 7.4): 3.8684752
• Log P: 3.8684752
• 摩尔折射率: 89.1169 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: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Alcohol; Benzene; Ether; Ethyl Acetate,
• 外观: Crystalline Solid
• 熔点: 140-1410C

详细说明

Toronto Research Chemicals - N675002

Labelled Norethandrolone (N675000). Controlled substance (anabolic steroid). Androgen.

参考文献

• Kintz, P., et al.: J. Pharm. Biomed. Anal., 24, 1125 (2001)
• Gambelunghe, C., et al.: J. Appl. Toxicol., 25, 205 (2001)
• Shen, M., et al.: Steroids, 74, 773 (2001)