(1R,2S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase编号: 169053
• 分子式: C23H31FO5
• 平均质量: 406.4876432
• 单一同位素质量: 406.21555231
• SMILES: C1C(=O)C=C2[C@](C1)([C@@]1([C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@@](CC2)(OC(=O)C)C(=O)C)C)F)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1
• InChIKey: JKQQZJHNUVDHKP-FQJIPJFPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC传统名: fluorogestone acetate
• 别名: (11β)-17-(Acetyloxy)-9-fluoro-11-hydroxy-pregn-4-ene-3,20-dione; 17α-Acetoxy-9α-fluoro-11β-hydroxy-pregn-4-ene-3,20-dione; 17α-Acetoxy-9α-fluoro-11β-hydroxyprogesterone; Gyncro-Mate; NSC 65411; Flugestone 17-Acetate

登记号

• CAS号: 2529-45-5
• PubChem SID: 162263185
• PubChem CID: 10476437

理论计算性质

• Acid pKa: 13.651136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5771468
• LogD (pH = 7.4): 2.5771465
• Log P: 2.5771468
• 摩尔折射率: 104.3773 cm^3
• 极化性: 41.226315 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - F489650

A synthetic progesterone, used to induce oestrus synchronisation in goats and sheep.

参考文献

• Mei, C., et al.: Reproduct. Dom. An., 44, 735 (2009)
• Letelier, C., et al.: Theriogenol., 71 676 (2009)
• Letelier, C., et al.: Fertil. Steril., 93, 1308 (2009)