(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-8-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase编号: 170720
• 分子式: C24H34O5
• 平均质量: 402.52376
• 单一同位素质量: 402.24062419
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](C[C@@]2(O)C)[C@H]2[C@](CC1)([C@](CC2)(C(=O)C)OC(=O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)[C@@](C)(O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C24H34O5/c1-14(25)24(29-15(2)26)11-8-19-17-13-23(5,28)20-12-16(27)6-9-21(20,3)18(17)7-10-22(19,24)4/h12,17-19,28H,6-11,13H2,1-5H3/t17-,18+,19+,21-,22+,23+,24+/m1/s1
• InChIKey: BIIFPBLHBAQCTJ-NHYVCAMTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,8S,10R,11S,14R,15S)-14-acetyl-8-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC传统名: (1S,2R,8S,10R,11S,14R,15S)-14-acetyl-8-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• 别名: (6α)-17-(Acetyloxy)-6-hydroxy-6-methylpregn-4-ene-3,20-dione; 6α,17-Dihydroxy-6-methylpregn-4-ene-3,20-dione 17-Acetate; 6α-Hydroxymedroxyprogesterone 17-Acetate; 6α-Hydroxy Medroxy Progesterone 17-Acetate

登记号

• CAS号: 984-46-3
• PubChem SID: 164226630
• PubChem CID: 21122966

理论计算性质

• Acid pKa: 14.379707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8920703
• LogD (pH = 7.4): 2.8920703
• Log P: 2.8920703
• 摩尔折射率: 109.4105 cm^3
• 极化性: 43.32088 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

详细说明

Toronto Research Chemicals - H944500

6α-Hydroxy Medroxy Progesterone 17-Acetate is an impurity of Medroxyprogesterone 17-Acetate (M203560) as well as an impurity of Megestrol Acetate (M208050).

参考文献

• Guo, F. et al.: J. Pharmac. Biomed. Anal., 41, 1418 (2006)
• Fang, X.G. et al.: Acta Pharm. Sin., 21, 613 (2006)