(1S,2R,8R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-8-(2H3)methyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 172601
• 分子式: C22H32O3
• 平均质量: 344.48768
• 单一同位素质量: 344.23514488
• SMILES: [C@@]12(C(=CC(=O)CC2)[C@@H](C[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C(=O)C)O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)[C@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16-,17+,18+,20-,21+,22+/m1/s1
• InChIKey: FRQMUZJSZHZSGN-RKIXBIESSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,8R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-8-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (1S,2R,8R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-8-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: 6α-17-Hydroxy-6-(methyl-d3)-pregn-4-ene-3,20-dione; 17α-Hydroxy-6α-methyl-d3)-progesterone; 17-Hydroxy-6α-(methyl-d3)pregn-4-ene-3,20-dione; NSC 27408-d3; Medroxy Progesterone-d3

登记号

• CAS号: 162462-69-3
• PubChem SID: 164228511
• PubChem CID: 71749933

理论计算性质

• Acid pKa: 12.699646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6881983
• LogD (pH = 7.4): 3.6881962
• Log P: 3.6881983
• 摩尔折射率: 98.6539 cm^3
• 极化性: 38.85521 Å^3
• 极化表面积: 54.37 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: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Off-White Solid
• 熔点: 204-206°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M203552

Labelled Medroxyprogesterone, an orally active progestogen used in hormone replacement therepy (HRT), in the past has been used as a component of oral contraceptives.

参考文献

• Pan, Q., et al.: Mol. Hum. Reprod., 13, 797 (2007)
• Matsson, P., et al.: J. Pharmacol. Exp. Ther., 323, 19 (2007)
• Jukosky, J.A., et al.: Bull. Environ. Contam. Toxicol., 81, 230 (2007)
• Cherkasov, A., et al.: J. Med. Chem., 51, 2047 (2007)